Details of the Drug

General Information of Drug (ID: DM48HR9)

Drug Name

PMID21802293C66

Synonyms

GTPL8212

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)

477.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C20H14F3N5O4S
IUPAC Name: 2,6-difluoro-3-[(3-fluorophenyl)sulfonylamino]-N-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
Canonical SMILES: COC1=NNC2=C1C=C(C=N2)NC(=O)C3=C(C=CC(=C3F)NS(=O)(=O)C4=CC=CC(=C4)F)F
InChI: InChI=1S/C20H14F3N5O4S/c1-32-20-13-8-11(9-24-18(13)26-27-20)25-19(29)16-14(22)5-6-15(17(16)23)28-33(30,31)12-4-2-3-10(21)7-12/h2-9,28H,1H3,(H,25,29)(H,24,26,27)
InChIKey: WGFNXGPBPIJYLI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase Srms (SRMS)	TT7YMXZ	SRMS_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Pyrazolopyridine inhibitors of B-RafV600E. Part 2: structure-activity relationships. Bioorg Med Chem Lett. 2011 Sep 15;21(18):5533-7.