Details of the Drug

General Information of Drug (ID: DMCQH23)

Drug Name

H-c[Cys-Phe-DTrp-Lys-Thr-Cys]-OH

Synonyms

CHEMBL438247; H-c[Cys-Phe-DTrp-Lys-Thr-Cys]-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)

784.9

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C36H48N8O8S2
IUPAC Name: (4R,7S,10S,13R,16S,19R)-19-amino-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
Canonical SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)N)C(=O)O)O
InChI: InChI=1S/C36H48N8O8S2/c1-20(45)30-35(50)43-29(36(51)52)19-54-53-18-24(38)31(46)41-27(15-21-9-3-2-4-10-21)33(48)42-28(16-22-17-39-25-12-6-5-11-23(22)25)34(49)40-26(32(47)44-30)13-7-8-14-37/h2-6,9-12,17,20,24,26-30,39,45H,7-8,13-16,18-19,37-38H2,1H3,(H,40,49)(H,41,46)(H,42,48)(H,43,50)(H,44,47)(H,51,52)/t20-,24+,26+,27+,28-,29+,30+/m1/s1
InChIKey: XNCLQDHGWMNJRY-XJVQTVDVSA-N