U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H32N4O6S
Molecular Weight 540.631
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RELACATIB

SMILES

CC(C)C[C@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@H]3CC[C@@H](C)N(CC3=O)S(=O)(=O)C4=NC=CC=C4

InChI

InChIKey=BWYBBMQLUKXECQ-GIVPXCGWSA-N
InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H32N4O6S
Molecular Weight 540.631
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:28:51 UTC 2023
Edited
by admin
on Fri Dec 15 16:28:51 UTC 2023
Record UNII
BL51M8CB8R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RELACATIB
INN   USAN  
USAN   INN  
Official Name English
RELACATIB [USAN]
Common Name English
relacatib [INN]
Common Name English
SB-462795
Code English
N-[(1S)-3-Methyl-1-{[(4S,7R)-7-methyl-3-oxo-1-(pyridin-2-ylsulfonyl)hexahydro-1H-azepin-4-yl]carbamoyl}butyl]benzofuran-2-carboxamide
Systematic Name English
Classification Tree Code System Code
NCI_THESAURUS C783
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
Code System Code Type Description
PUBCHEM
6918602
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
DRUG BANK
DB06367
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
USAN
RR-34
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
ChEMBL
CHEMBL203665
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
EPA CompTox
DTXSID30957639
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
INN
8682
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
SMS_ID
300000017458
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
FDA UNII
BL51M8CB8R
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
NCI_THESAURUS
C66512
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
MESH
C509706
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
CAS
362505-84-8
Created by admin on Fri Dec 15 16:28:51 UTC 2023 , Edited by admin on Fri Dec 15 16:28:51 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY