Details of the Drug

General Information of Drug (ID: DMCU8HK)

Drug Name

D[Arg4,Dab8]VP

Synonyms

CHEMBL385739; d[Arg4,Dab8]VP

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)

1041.2

Logarithm of the Partition Coefficient (xlogp)

-3.8

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C45H64N14O11S2
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-10-[3-(diaminomethylideneamino)propyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-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)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCN)C(=O)NCC(=O)N
InChI: InChI=1S/C45H64N14O11S2/c46-16-14-29(38(64)52-23-36(48)62)55-43(69)34-9-5-18-59(34)44(70)33-24-72-71-19-15-37(63)53-30(21-26-10-12-27(60)13-11-26)40(66)56-31(20-25-6-2-1-3-7-25)41(67)54-28(8-4-17-51-45(49)50)39(65)57-32(22-35(47)61)42(68)58-33/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24,46H2,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,67)(H,55,69)(H,56,66)(H,57,65)(H,58,68)(H4,49,50,51)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey: JTUSVVYBCYZYRH-NXBWRCJVSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.