Details of the Drug

General Information of Drug (ID: DMZ1UOI)

• Drug Name: ASP-015K
• Synonyms: Peficitinib; ASP015K; UNII-HPH1166CKX; 944118-01-8; ASP-015K; HPH1166CKX; 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide; 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide; Peficitinib [USAN:INN]; ASP 015K; JNJ-54781532; 9T6; Peficitinib (USAN/INN); SCHEMBL1154421; SCHEMBL9990248; SCHEMBL4447032; GTPL8315; SCHEMBL9990240; SCHEMBL1154418; CHEMBL3137308; SCHEMBL17645135; BCP18465; BDBM50124208; SB16834; DB11708; SC-17960; ASP015K; JNJ-54781532; D10653; Peficitinib pound A

Indication

Disease Entry	ICD 11	Status	REF
Psoriasis vulgaris	EA90	Phase 3	[1]
Rheumatoid arthritis	FA20	Phase 2	[2]

• ATC Code:
  L04AA49: ASP-015K
  L04AA: Selective immunosuppressants
  L04A: IMMUNOSUPPRESSANTS
  L04: IMMUNOSUPPRESSANTS
  L: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 326.4
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H22N4O2
  IUPAC Name: 4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
  Canonical SMILES: C1[C@@H]2CC3(C[C@@H](C2NC4=C5C=CNC5=NC=C4C(=O)N)CC1C3)O
  InChI: InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14?,18?
  InChIKey: DREIJXJRTLTGJC-JQCLMNFQSA-N
• Cross-matching ID:
  PubChem CID: 57928403
  CAS Number: 944118-01-8
  UNII: HPH1166CKX
  DrugBank ID: DB11708
  TTD ID: D06EIC
  INTEDE ID: DR1774
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Janus kinase 1 (JAK-1)	TT6DM01	JAK1_HUMAN	Inhibitor	[3]
Janus kinase 3 (JAK-3)	TTT7PJU	JAK3_HUMAN	Inhibitor	[4]
Tyrosine-protein kinase (PTK)	TTJSQEF	NOUNIPROTAC	Inhibitor	[2]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Sulfotransferase 2A1 (SULT2A1)	DE0P6LK	ST2A1_HUMAN	Substrate	[5]
Nicotinamide N-methyltransferase (NNMT)	DECVGJ3	NNMT_HUMAN	Substrate	[5]

Molecular Expression Atlas of This Drug

• The Studied Disease: Psoriasis vulgaris
• ICD Disease Classification: EA90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Janus kinase 3 (JAK-3)	DTT	JAK3	4.94E-03	0.28	1.41
Nicotinamide N-methyltransferase (NNMT)	DME	NNMT	2.73E-02	-1.27E-01	-4.45E-01
Nicotinamide N-methyltransferase (NNMT)	DME	NNMT	1.75E-03	-4.71E-01	-1.97E+00
Sulfotransferase 2A1 (SULT2A1)	DME	SULT2A1	5.88E-01	3.51E-02	3.36E-01
Sulfotransferase 2A1 (SULT2A1)	DME	SULT2A1	2.71E-04	-2.83E-01	-2.39E+00

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: 8315).
• [2] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [3] 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. (Target id: 2047).
• [4] 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. (Target id: 2049).
• [5] Human mass balance, metabolite profile and identification of metabolic enzymes of [14C]ASP015K, a novel oral janus kinase inhibitor. Xenobiotica. 2015;45(10):887-902.