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]
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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

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]

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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).