Details of the Drug

General Information of Drug (ID: DMRT28X)

Drug Name
ONO-6126
Synonyms 21-Cyanosaframycin-B; NSC 325663; 66082-27-7; C29H30N4O8; 21-cyanosaframycin B; AC1L2P2O; SCHEMBL637953; CHEMBL452709
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 373.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H27N3O4
IUPAC Name
2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxyacetamide
Canonical SMILES
COC1=C(C=C(C=C1)C2(CCN(CC2)CC(=O)NO)C#N)OC3CCCC3
InChI
InChI=1S/C20H27N3O4/c1-26-17-7-6-15(12-18(17)27-16-4-2-3-5-16)20(14-21)8-10-23(11-9-20)13-19(24)22-25/h6-7,12,16,25H,2-5,8-11,13H2,1H3,(H,22,24)
InChIKey
VXYDHPDQMSVQCU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9864321
CAS Number
401519-28-6
TTD ID
D0M5BS
VARIDT ID
DR01444

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 4 (PDE4) TTV5CGO NOUNIPROTAC Inhibitor [1]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.
2 Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors. Bioorg Med Chem. 2012 Sep 15;20(18):5388-95.