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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.