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]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#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
DrugBank ID
DB11708
TTD ID
D06EIC
INTEDE ID
DR1774
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.