GW352430A

ID: ALA1909399

Chembl Id: CHEMBL1909399

PubChem CID: 136126596

Max Phase: Preclinical

Molecular Formula: C21H20ClN5O3S

Molecular Weight: 421.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GW352430A

Canonical SMILES:  Cl.NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccncc4)c32)cc1

Standard InChI:  InChI=1S/C21H19N5O3S.ClH/c22-30(28,29)17-8-6-16(7-9-17)25-26-20-19-15(2-1-3-18(19)24-21(20)27)5-4-14-10-12-23-13-11-14;/h1-3,6-13,25H,4-5H2,(H2,22,28,29)(H,24,26,27);1H

Standard InChI Key:  ZPFCKJPJMGEQTJ-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: 421.48

Molecular Weight (Monoisotopic): 421.1209

AlogP: 2.28

#Rotatable Bonds: 6

Polar Surface Area: 126.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.38

CX Basic pKa: 5.67

CX LogP: 2.99

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.91

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