Details of the Drug

General Information of Drug (ID: DMR1NYF)

• Drug Name: KH064
• Synonyms: sPLA2-2A inhibitor, compound 2b

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Clinical trial	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 487.6
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C31H37NO4
  IUPAC Name: (4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
  Canonical SMILES: C1=CC=C(C=C1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3
  InChI: InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
  InChIKey: KWLUIYFCMHKLKY-NDEPHWFRSA-N
• Cross-matching ID:
  PubChem CID: 446400
  CAS Number: 393569-31-8
  DrugBank ID: DB04287
  TTD ID: D0LB0X

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Group IIA phospholipase A2 (GIIA sPLA2)	TTO8QRU	PA2GA_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 02 Neoplasm
• Disease Class: ICD-11: 2C82 Prostate cancer
• The Studied Tissue: Breast tissue
• The Studied Disease: Breast cancer [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Group IIA phospholipase A2 (GIIA sPLA2)	DTT	PLA2G2A	6.13E-08	-0.54	-0.33

References

• [1] D-Tyrosine as a chiral precusor to potent inhibitors of human nonpancreatic secretory phospholipase A2 (IIa) with antiinflammatory activity. Chembiochem. 2003 Mar 3;4(2-3):181-5.