Details of the Drug

General Information of Drug (ID: DMKD94Q)

• Drug Name: H-Aba-ala-Gly-Phe-Met-OH
• Synonyms: CHEMBL246572; H-Aba-ala-Gly-Phe-Met-OH

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 643.8
  Logarithm of the Partition Coefficient (xlogp); -0.5
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C29H37N7O6S2
  IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(2-amino-1,3-benzothiazol-6-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
  Canonical SMILES: C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC2=CC3=C(C=C2)N=C(S3)N)N
  InChI: InChI=1S/C29H37N7O6S2/c1-16(33-26(39)19(30)12-18-8-9-20-23(14-18)44-29(31)36-20)25(38)32-15-24(37)34-22(13-17-6-4-3-5-7-17)27(40)35-21(28(41)42)10-11-43-2/h3-9,14,16,19,21-22H,10-13,15,30H2,1-2H3,(H2,31,36)(H,32,38)(H,33,39)(H,34,37)(H,35,40)(H,41,42)/t16-,19-,21-,22-/m0/s1
  InChIKey: NQZMBRNFTRPOCP-PWZKMPOXSA-N
• Cross-matching ID:
  PubChem CID: 44439910
  TTD ID: D01SDX

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] Further studies of tyrosine surrogates in opioid receptor peptide ligands. Bioorg Med Chem Lett. 2007 May 1;17(9):2656-60.