Details of the Drug

General Information of Drug (ID: DMW10HM)

• Drug Name: Tak-220
• Synonyms: AIDS228341; TAK220; TBR220; TBR-220; 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus-1 infection	1C62	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 553.1
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C31H41ClN4O3
  IUPAC Name: 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
  Canonical SMILES: CC1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C(=O)N)C(=O)C4CCN(CC4)C(=O)C)Cl
  InChI: InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
  InChIKey: ASSJTMUEFHUKMJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5275766
  CAS Number: 333994-00-6
  TTD ID: D0O9UC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 5 (CCR5)	TT2CEJG	CCR5_HUMAN	Binder	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Human immunodeficiency virus-1 infection
• ICD Disease Classification: 1C62

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 5 (CCR5)	DTT	CCR5	9.30E-01	-0.08	-0.11

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 800).
• [2] Progress in targeting HIV-1 entry. Drug Discov Today. 2005 Aug 15;10(16):1085-94.