Details of the Drug

General Information of Drug (ID: DMF0X2S)

Drug Name
SSR126768A
Synonyms SSR-126768A
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 604.5
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H31Cl2N3O4
IUPAC Name
4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
Canonical SMILES
CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)[C@]3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
InChI
InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m0/s1
InChIKey
UENRBNCNIZQNTR-XIFFEERXSA-N
Cross-matching ID
PubChem CID
10461270
TTD ID
D0Q0OR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxytocin receptor (OTR) TTSCIUP OXYR_HUMAN Antagonist [2]
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vasopressin V1a receptor (V1AR) DTT AVPR1A 8.89E-04 -0.12 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2201).
2 SSR126768A (4-chloro-3-[(3R)-(+)-5-chloro-1-(2,4-dimethoxybenzyl)-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-ethyl-N-(3-pyridylmethyl)-benzamide, ... J Pharmacol Exp Ther. 2004 Apr;309(1):414-24.