Details of the Drug

General Information of Drug (ID: DM9WJZK)

Drug Name

H-Dmt-Aba-Gly-NH-CH2-Bid

Synonyms

CHEMBL211543; H-Dmt-Aba-Gly-NH-CH2-Bid

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): 0

Molecular Weight (mw)

497.6

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C29H31N5O3
IUPAC Name: (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@H]2CC3=CC=CC=C3CN(C2=O)CC4=NC5=CC=CC=C5N4)N)C)O
InChI: InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)28(36)33-26-13-19-7-3-4-8-20(19)15-34(29(26)37)16-27-31-24-9-5-6-10-25(24)32-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,32)(H,33,36)/t23-,26-/m0/s1
InChIKey: KNVMNIVKKSUNLC-OZXSUGGESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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References

1	New 2',6'-dimethyl-L-tyrosine (Dmt) opioid peptidomimetics based on the Aba-Gly scaffold. Development of unique mu-opioid receptor ligands. J Med Chem. 2006 Jun 29;49(13):3990-3.