General Information of Drug (ID: DMNSXG9)

Drug Name
D[Leu4,Dab8]VP
Synonyms CHEMBL412973; d[Leu4,Dab8]VP
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 998.2
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C45H63N11O11S2
IUPAC Name
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Canonical SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCN)C(=O)NCC(=O)N)CC(=O)N
InChI
InChI=1S/C45H63N11O11S2/c1-25(2)19-30-40(62)54-33(22-36(47)58)43(65)55-34(45(67)56-17-6-9-35(56)44(66)51-29(14-16-46)39(61)49-23-37(48)59)24-69-68-18-15-38(60)50-31(21-27-10-12-28(57)13-11-27)41(63)53-32(42(64)52-30)20-26-7-4-3-5-8-26/h3-5,7-8,10-13,25,29-35,57H,6,9,14-24,46H2,1-2H3,(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,64)(H,53,63)(H,54,62)(H,55,65)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
VIYXBPSZIAMFAA-POFDKVPJSA-N
Cross-matching ID
PubChem CID
16109440
TTD ID
D06SDG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxytocin receptor (OTR) TTSCIUP OXYR_HUMAN Inhibitor [1]
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Inhibitor [1]
Vasopressin V1b receptor (V1BR) TTL9MHW V1BR_HUMAN Inhibitor [1]
Vasopressin V2 receptor (V2R) TTK8R02 V2R_HUMAN Inhibitor [1]
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 V1b receptor (V1BR) DTT AVPR1B 5.14E-01 -0.03 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of the first selective agonists for the rat vasopressin V(1b) receptor: based on modifications of deamino-[Cys1]arginine vasop... J Med Chem. 2007 Feb 22;50(4):835-47.