Details of the Drug

General Information of Drug (ID: DMM39YW)

Drug Name

H-Dmt-Tic-Gly-NH-Bzl

Synonyms

H-Dmt-Tic-Gly-NH-Bzl; CHEMBL458631; H-Dmt-Tic-Gly-NH-CH2-Ph; GTPL9838; BDBM50266025; 2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid (benzylcarbamoyl-methyl)-amide; (S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-N-(2-(benzylamino)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide; (3S)-N-(Benzylcarbamoylmethyl)-2-[(S)-3-(2,6-dimethyl-4-hydroxyphenyl)-2-aminopropionyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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): 1

Molecular Weight (mw)

514.6

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C30H34N4O4
IUPAC Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC(=O)NCC4=CC=CC=C4)N)C)O
InChI: InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N