Details of the Drug

General Information of Drug (ID: DMOZATX)

Drug Name

WO2012007375C1

Synonyms

GTPL8084; BDBM50040728

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)

400.9

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H21ClN6O2
IUPAC Name: N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
Canonical SMILES: C1CN(CCC1CN)C2=C(C=C(C=C2)Cl)NC(=O)C3=C4N=CC(=CN4N=C3)O
InChI: InChI=1S/C19H21ClN6O2/c20-13-1-2-17(25-5-3-12(8-21)4-6-25)16(7-13)24-19(28)15-10-23-26-11-14(27)9-22-18(15)26/h1-2,7,9-12,27H,3-6,8,21H2,(H,24,28)
InChIKey: BNVZRFQNZWYPQH-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]

------------------------------------------------------------------------------------

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: 8084).
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).