Details of the Drug

General Information of Drug (ID: DMPI2MA)

Drug Name
WO2012007375C7
Synonyms GTPL8085; BDBM50040727
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 408.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H20N6O2S
IUPAC Name
2-[2-aminoethyl(methyl)amino]-N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide
Canonical SMILES
CN(CCN)C1=NC=C2C(=N1)C(=CS2)C(=O)NC3=C(C=C4C(=C3)C=CC=N4)OC
InChI
InChI=1S/C20H20N6O2S/c1-26(7-5-21)20-23-10-17-18(25-20)13(11-29-17)19(27)24-15-8-12-4-3-6-22-14(12)9-16(15)28-2/h3-4,6,8-11H,5,7,21H2,1-2H3,(H,24,27)
InChIKey
BUJSZRICYLPWCM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
58056092
ChEBI ID
CHEMBL3353220
TTD ID
D0T2NE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
IL-1 receptor-associated kinase 1 (IRAK1) TTXAJWN IRAK1_HUMAN Inhibitor [2]
Renal carcinoma antigen NY-REN-64 (IRAK-4) TTKFVXR IRAK4_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 8085).
2 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: 2042).
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: 2045).