Details of the Drug

General Information of Drug (ID: DM76Q2B)

Drug Name

D[Arg4]AVP

Synonyms

CHEMBL375324; d[Arg4]AVP

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)

1097.3

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

20

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C47H68N16O11S2
IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-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](CCCN=C(N)N)C(=O)NCC(=O)N
InChI: InChI=1S/C47H68N16O11S2/c48-36(65)23-33-43(72)62-34(45(74)63-19-6-11-35(63)44(73)59-29(9-4-17-54-46(50)51)39(68)56-24-37(49)66)25-76-75-20-16-38(67)57-31(22-27-12-14-28(64)15-13-27)41(70)60-32(21-26-7-2-1-3-8-26)42(71)58-30(40(69)61-33)10-5-18-55-47(52)53/h1-3,7-8,12-15,29-35,64H,4-6,9-11,16-25H2,(H2,48,65)(H2,49,66)(H,56,68)(H,57,67)(H,58,71)(H,59,73)(H,60,70)(H,61,69)(H,62,72)(H4,50,51,54)(H4,52,53,55)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey: NZPQDNABVFGPNI-POFDKVPJSA-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.