Details of the Drug

General Information of Drug (ID: DMXFY4P)

• Drug Name: PMID12614873C2b-1
• Synonyms: GTPL3696

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); 584.8
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C36H48N4O3
  IUPAC Name: 2-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-N-[1-(cyclononen-1-ylmethyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
  Canonical SMILES: C1CCCC=C(CCC1)CN2CCC(CC2)NC(=O)C3C4=CC=CC=C4OC5=C3C=C(C=C5)C(=O)N6CCC[C@H](C6)CN
  InChI: InChI=1S/C36H48N4O3/c37-23-27-12-9-19-40(25-27)36(42)28-15-16-33-31(22-28)34(30-13-7-8-14-32(30)43-33)35(41)38-29-17-20-39(21-18-29)24-26-10-5-3-1-2-4-6-11-26/h7-8,10,13-16,22,27,29,34H,1-6,9,11-12,17-21,23-25,37H2,(H,38,41)/t27-,34?/m0/s1
  InChIKey: AAPRNHKWNGDTOT-DVRVPOOOSA-N
• Cross-matching ID:
  PubChem CID: 73755059
  TTD ID: D0S8QZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor (CCR)	TT8KLPT	NOUNIPROTAC	Antagonist	[1]

References

• [1] Structure-activity relationships of xanthene carboxamides, novel CCR1 receptor antagonists. Bioorg Med Chem. 2003 Mar 20;11(6):875-84.