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]
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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

Cross-matching ID

PubChem CID: 10864183
TTD ID: D0H1BU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Further studies on lead compounds containing the opioid pharmacophore Dmt-Tic. J Med Chem. 2008 Aug 28;51(16):5109-17.