GW633459A

ID: ALA1909395

Chembl Id: CHEMBL1909395

PubChem CID: 57391095

Max Phase: Preclinical

Molecular Formula: C34H29Cl2FN4O4S

Molecular Weight: 643.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GW633459A | GW633459A|CHEMBL1909395

Canonical SMILES:  Cl.O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1

Standard InChI:  InChI=1S/C34H28ClFN4O4S.ClH/c35-30-19-26(10-13-33(30)43-21-23-5-4-6-25(36)17-23)40-34-29-18-24(9-12-31(29)38-22-39-34)32-14-11-27(44-32)20-37-15-16-45(41,42)28-7-2-1-3-8-28;/h1-14,17-19,22,37H,15-16,20-21H2,(H,38,39,40);1H

Standard InChI Key:  OLQUANHFOAQEPI-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: 643.14

Molecular Weight (Monoisotopic): 642.1504

AlogP: 7.57

#Rotatable Bonds: 12

Polar Surface Area: 106.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.20

CX LogP: 6.75

CX LogD: 6.54

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -1.65

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