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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H23ClN2O4
Molecular Weight 402.871
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RAFABEGRON

SMILES

C[C@H](CC1=CNC2=C1C=CC=C2OCC(O)=O)NC[C@H](O)C3=CC(Cl)=CC=C3

InChI

InChIKey=FHEYFIGWYQJVDR-ACJLOTCBSA-N
InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H23ClN2O4
Molecular Weight 402.871
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:59:08 UTC 2023
Edited
by admin
on Fri Dec 15 15:59:08 UTC 2023
Record UNII
LN3E1Q0SU2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RAFABEGRON
INN  
INN  
Official Name English
AD-9677
Code English
TAK-677
Code English
rafabegron [INN]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C48149
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
Code System Code Type Description
EPA CompTox
DTXSID80179162
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
PUBCHEM
5493324
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
SMS_ID
300000034369
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
INN
8318
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
ChEMBL
CHEMBL279260
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
NCI_THESAURUS
C96753
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
FDA UNII
LN3E1Q0SU2
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
CAS
244081-42-3
Created by admin on Fri Dec 15 15:59:09 UTC 2023 , Edited by admin on Fri Dec 15 15:59:09 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> AGONIST
Related Record Type Details
ACTIVE MOIETY