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Details

Stereochemistry ACHIRAL
Molecular Formula C30H34N4O2
Molecular Weight 482.6166
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALECTINIB

SMILES

CCC1=C(C=C2C(=C1)C(=O)C3=C(NC4=C3C=CC(=C4)C#N)C2(C)C)N5CCC(CC5)N6CCOCC6

InChI

InChIKey=KDGFLJKFZUIJMX-UHFFFAOYSA-N
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

HIDE SMILES / InChI
Molecular Formula C30H34N4O2
Molecular Weight 482.6166
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 05:32:16 UTC 2023
Edited
by admin
on Sat Dec 16 05:32:16 UTC 2023
Record UNII
LIJ4CT1Z3Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ALECTINIB
DASH   INN   USAN   WHO-DD  
USAN   INN  
Official Name English
ALECTINIB [MI]
Common Name English
alectinib [INN]
Common Name English
AF-802
Code English
RO-5424802
Code English
9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
Systematic Name English
ALECTINIB [USAN]
Common Name English
CH5424802
Code English
AF802
Code English
RO5424802
Code English
Alectinib [WHO-DD]
Common Name English
5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-
Systematic Name English
CH-5424802
Code English
Classification Tree Code System Code
FDA ORPHAN DRUG 462814
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
WHO-ATC L01XE36
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
NDF-RT N0000175605
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
NCI_THESAURUS C129825
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
NCI_THESAURUS C141136
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
Code System Code Type Description
EVMPD
SUB178557
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
LACTMED
Alectinib
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
IUPHAR
7739
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
PUBCHEM
49806720
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
RXCUI
1727455
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY RxNorm
ChEMBL
CHEMBL1738797
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
INN
9699
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
DRUG BANK
DB11363
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
EPA CompTox
DTXSID50154840
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
CHEBI
62268
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
USAN
AB-131
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
FDA UNII
LIJ4CT1Z3Y
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
DRUG CENTRAL
4937
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
NCI_THESAURUS
C101790
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
NDF-RT
N0000175082
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY Kinase Inhibitors [MoA]
SMS_ID
100000164226
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
MERCK INDEX
m11898
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
CAS
1256580-46-7
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
DAILYMED
LIJ4CT1Z3Y
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
CHEBI
90936
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
WIKIPEDIA
Alectinib
Created by admin on Sat Dec 16 05:32:16 UTC 2023 , Edited by admin on Sat Dec 16 05:32:16 UTC 2023
PRIMARY
Related Record Type Details
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET
TARGET -> INHIBITOR
IC50
CYTOCHROME P450 2B6
METABOLIC ENZYME -> SUBSTRATE
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> INHIBITOR
IC50
CYTOCHROME P450 2C8
METABOLIC ENZYME -> SUBSTRATE
CYTOCHROME P450 2D6
METABOLIC ENZYME -> SUBSTRATE
Structure of Alectinib Hydrochloride
SALT/SOLVATE -> PARENT
ANAPLASTIC LYMPHOMA KINASE
TARGET -> INHIBITOR
INHIBITOR
IC50
CYTOCHROME P450 2C9
METABOLIC ENZYME -> SUBSTRATE
Structure of ALECTINIB
EXCRETED UNCHANGED
Alectinib was not detected in urine.
URINE
Structure of ALECTINIB
EXCRETED UNCHANGED
In feces, alectinib accounted for 84% of the cumulative excretion of the radioactivity within 168 hours. The relatively high percentage of unchanged alectinib in the feces is consistent with relatively low solubility compared to the estimated concentration of alectinib in the stomach following a dose of 600 mg
FECAL
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MAJOR
Related Record Type Details
Structure of 5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-8-(4-((2-HYDROXYETHYL)AMINO)-1-PIPERIDINYL)-6,6-DIMETHYL-11-OXO-
METABOLITE ACTIVE -> PARENT
MAJOR
PLASMA
Structure of 2-((1-(3-CYANO-9-ETHYL-6,6-DIMETHYL-11-OXO-5H-BENZO(B)CARBAZOL-8-YL)-4-PIPERIDYL)-(2-HYDROXYETHYL)AMINO)ACETIC ACID
METABOLITE -> PARENT
Structure of 8-(4-AMINO-1-PIPERIDINYL)-9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-11-OXO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE
METABOLITE -> PARENT
Structure of 8-(4-(2-ACETONYLOXYETHYLAMINO)-1-PIPERIDYL)-9-ETHYL-6,6-DIMETHYL-11-OXO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE
METABOLITE -> PARENT
Related Record Type Details
Structure of ALECTINIB
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC
Volume of Distribution PHARMACOKINETIC
Tmax PHARMACOKINETIC FED CONDITION

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