GW279320X

ID: ALA1909397

Chembl Id: CHEMBL1909397

PubChem CID: 135434999

Max Phase: Preclinical

Molecular Formula: C15H13ClN4O3S

Molecular Weight: 364.81

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GW279320X

Canonical SMILES:  Cc1cc(Cl)cc2c1NC(=O)C2=NNc1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C15H13ClN4O3S/c1-8-6-9(16)7-12-13(8)18-15(21)14(12)20-19-10-2-4-11(5-3-10)24(17,22)23/h2-7,19H,1H3,(H2,17,22,23)(H,18,20,21)

Standard InChI Key:  YWGGNXADJYGMJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1909397

   GW279320X

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.81

Molecular Weight (Monoisotopic): 364.0397

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 113.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.28

CX Basic pKa: 0.47

CX LogP: 2.79

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.67

References

1. Compounds: GSK PKIS; Assays: Nanosyn kinase panel,  [10.6019/CHEMBL1961873]

2. Compounds: GSK PKIS; Assays: UNC Frye lab,  [10.6019/CHEMBL2007661]

3. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, 

4. PubChem BioAssay data set, 

Source

Source(2):

• PubChem BioAssays
• GSK Published Kinase Inhibitor Set