Details of the Drug

General Information of Drug (ID: DMOTHAC)

• Drug Name: YPWA-NH2
• Synonyms: CHEMBL512955; YPWA-NH2

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 534.6
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C28H34N6O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N
  InChI: InChI=1S/C28H34N6O5/c1-16(25(30)36)32-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)33-27(38)24-7-4-12-34(24)28(39)21(29)13-17-8-10-19(35)11-9-17/h2-3,5-6,8-11,15-16,21,23-24,31,35H,4,7,12-14,29H2,1H3,(H2,30,36)(H,32,37)(H,33,38)/t16-,21-,23-,24-/m0/s1
  InChIKey: FMYKJNQXBIJPPV-DFQATESRSA-N
• Cross-matching ID:
  PubChem CID: 44577305
  TTD ID: D0N3GU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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

References

• [1] Internalisation of the mu-opioid receptor by endomorphin-1 and leu-enkephalin is dependant on aromatic amino acid residues. Bioorg Med Chem. 2008 Apr 15;16(8):4341-6.