Details of the Drug

General Information of Drug (ID: DM89TXB)

Drug Name
JTV-605
Synonyms CHEMBL430083; BDBM50137940; L001683; Biphenyl-2-carboxylic acid [2-[4-(4-dimethylamino-piperidin-1-yl)-4-oxo-butoxy]-4-(5,6,7,8-tetrahydro-thieno[3,2-b]azepine-4-carbonyl)-phenyl]-amide
Indication
Disease Entry ICD 11 Status REF
Dysmenorrhea GA34.3 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 664.9
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C39H44N4O4S
IUPAC Name
N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
Canonical SMILES
CN(C)C1CCN(CC1)C(=O)CCCOC2=C(C=CC(=C2)C(=O)N3CCCCC4=C3C=CS4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C39H44N4O4S/c1-41(2)30-19-23-42(24-20-30)37(44)16-10-25-47-35-27-29(39(46)43-22-9-8-15-36-34(43)21-26-48-36)17-18-33(35)40-38(45)32-14-7-6-13-31(32)28-11-4-3-5-12-28/h3-7,11-14,17-18,21,26-27,30H,8-10,15-16,19-20,22-25H2,1-2H3,(H,40,45)
InChIKey
LKUCMBNAHQWPJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9939929
ChEBI ID
CHEMBL430083
TTD ID
D02RDE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Antagonist [2]
Vasopressin V2 receptor (V2R) TTK8R02 V2R_HUMAN Antagonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Dysmenorrhea
ICD Disease Classification GA34.3
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010443)
2 Nonpeptide vasopressin receptor antagonists: development of selective and orally active V1a, V2 and V1b receptor ligands. Prog Brain Res. 2002;139:197-210.