GW693881A

ID: ALA1909415

Chembl Id: CHEMBL1909415

PubChem CID: 57401575

Max Phase: Preclinical

Molecular Formula: C23H17Cl2FN4OS

Molecular Weight: 450.93

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GW693881A | GW693881A|CHEMBL1909415

Canonical SMILES:  Cl.Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1

Standard InChI:  InChI=1S/C23H16ClFN4OS.ClH/c24-17-10-16(6-7-20(17)30-12-14-3-1-4-15(25)9-14)29-23-22-19(27-13-28-23)11-21(31-22)18-5-2-8-26-18;/h1-11,13,26H,12H2,(H,27,28,29);1H

Standard InChI Key:  PEPUZAMPTKKJFX-UHFFFAOYSA-N

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: 450.93

Molecular Weight (Monoisotopic): 450.0717

AlogP: 6.80

#Rotatable Bonds: 6

Polar Surface Area: 62.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.91

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -1.75

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, 

Source

Source(1):

• GSK Published Kinase Inhibitor Set