Details of the Drug

General Information of Drug (ID: DMAX7LW)

Drug Name
d(CH2)5[D-Ile2,Ile4]AVP
Synonyms beta-mercapto-beta,beta,cyclopentamethylenepropionyl[D-Ile2,Ile4]AVP; d(CH2)5[D-Ile2,Ile4]VP
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): 4 Molecular Weight (mw) 1072.4
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 30
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C49H77N13O10S2
IUPAC Name
(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2R,3R)-3-methyl-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-(2-sulfanylidenecyclohexyl)acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanediamide
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)CC3CCCCC3=S
InChI
InChI=1S/C49H77N13O10S2/c1-5-27(3)40(60-39(65)23-30-16-10-11-19-36(30)74)46(70)57-32(22-29-14-8-7-9-15-29)44(68)61-41(28(4)6-2)47(71)58-33(24-37(50)63)43(67)59-34(26-73)48(72)62-21-13-18-35(62)45(69)56-31(17-12-20-54-49(52)53)42(66)55-25-38(51)64/h7-9,14-15,27-28,30-35,40-41,73H,5-6,10-13,16-26H2,1-4H3,(H2,50,63)(H2,51,64)(H,55,66)(H,56,69)(H,57,70)(H,58,71)(H,59,67)(H,60,65)(H,61,68)(H4,52,53,54)/t27-,28+,30?,31-,32-,33-,34-,35-,40-,41+/m0/s1
InChIKey
CNWFVLCMGVAHSD-HAEBMLOOSA-N
Cross-matching ID
PubChem CID
3080966
CAS Number
103529-95-9
TTD ID
D08JNK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vasopressin V2 receptor (V2R) TTK8R02 V2R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 2236).
2 Binding properties of a selective tritiated vasopressin V2 receptor antagonist, [H]-SR 121463. Kidney Int. 2000 Oct;58(4):1613-22.