Details of the Drug

General Information of Drug (ID: DMRJGOP)

Drug Name

His-DPhe-Arg-Trp

Synonyms

CHEMBL397413; 4289-02-5; His-DPhe-Arg-Trp; Hisetal; Characteristic MSH-Tetrapeptide; ZINC28707608; BDBM50211182; (MSH fragment H-His-Phe-Arg-Trp-OH)2-(2-{2-[2-Amino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoylamino)-3-(1H-indol-3-yl)-propionic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

644.7

Logarithm of the Partition Coefficient (xlogp)

-2.7

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C32H40N10O5
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CN=CN4)N
InChI: InChI=1S/C32H40N10O5/c33-23(15-21-17-36-18-39-21)28(43)41-26(13-19-7-2-1-3-8-19)30(45)40-25(11-6-12-37-32(34)35)29(44)42-27(31(46)47)14-20-16-38-24-10-5-4-9-22(20)24/h1-5,7-10,16-18,23,25-27,38H,6,11-15,33H2,(H,36,39)(H,40,45)(H,41,43)(H,42,44)(H,46,47)(H4,34,35,37)/t23-,25-,26-,27-/m0/s1
InChIKey: CAYNQHPLZNPBIO-MNUOIFNESA-N