Details of the Drug

General Information of Drug (ID: DMD4V6U)

Drug Name
D[D-3-Pal2]AVP
Synonyms CHEMBL414074; 136105-89-0; D3PVP; d[D-3-Pal2]AVP; [deamino-Cys1, D-3-Pyridyl-Ala2, Arg8]-Vasopressin; (Deamino-Cys1,b-(3-pyridyl)-D-Ala2,Arg8)-Vasopressin; MFCD00214667
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1054.2
Logarithm of the Partition Coefficient (xlogp) -4.7
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C45H63N15O11S2
IUPAC Name
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CN=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
InChI
InChI=1S/C45H63N15O11S2/c46-34(61)13-12-28-39(66)58-31(21-35(47)62)42(69)59-32(44(71)60-17-6-11-33(60)43(70)56-27(10-5-16-52-45(49)50)38(65)53-23-36(48)63)24-73-72-18-14-37(64)54-29(20-26-9-4-15-51-22-26)40(67)57-30(41(68)55-28)19-25-7-2-1-3-8-25/h1-4,7-9,15,22,27-33H,5-6,10-14,16-21,23-24H2,(H2,46,61)(H2,47,62)(H2,48,63)(H,53,65)(H,54,64)(H,55,68)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H4,49,50,52)/t27-,28-,29+,30-,31-,32-,33-/m0/s1
InChIKey
KEAHYTRPVNOHKL-ZHFJCBJKSA-N
Cross-matching ID
PubChem CID
44419027
TTD ID
D09OML

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 Inhibitor [2]
Vasopressin V1b receptor (V1BR) TTL9MHW V1BR_HUMAN Inhibitor [2]
Vasopressin V2 receptor (V2R) TTK8R02 V2R_HUMAN Inhibitor [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 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 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: 2184).
2 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.