Details of the Drug

General Information of Drug (ID: DM61CMS)

• Drug Name: H-Dmt-Aba-Gly-NH-CH2-Ph
• Synonyms: CHEMBL208683; H-Dmt-Aba-Gly-NH-CH2-Ph; BDBM50189920

Indication

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

• Drug Type: Small molecular drug
• #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: (2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-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)CC(=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)29(37)33-27-14-22-10-6-7-11-23(22)17-34(30(27)38)18-28(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: HAQFBGNRXYPSQF-SVBPBHIXSA-N
• Cross-matching ID:
  PubChem CID: 11664525
  TTD ID: D08SCK

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]

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

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.