Details of the Drug

General Information of Drug (ID: DMPL0BR)

Drug Name

H-Cxp-ala-Gly-Phe-leu-OH

Synonyms

CHEMBL247163; H-Cxp-ala-Gly-Phe-leu-OH

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

597.7

Logarithm of the Partition Coefficient (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C30H39N5O8
IUPAC Name: 4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]benzoic acid
Canonical SMILES: C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)C(=O)O)N
InChI: InChI=1S/C30H39N5O8/c1-17(2)13-24(30(42)43)35-28(39)23(15-19-7-5-4-6-8-19)34-25(36)16-32-26(37)18(3)33-27(38)22(31)14-20-9-11-21(12-10-20)29(40)41/h4-12,17-18,22-24H,13-16,31H2,1-3H3,(H,32,37)(H,33,38)(H,34,36)(H,35,39)(H,40,41)(H,42,43)/t18-,22-,23-,24-/m0/s1
InChIKey: YGSPIRVSMFDGND-IMNFJDCFSA-N