GSK200398A

ID: ALA1909408

Chembl Id: CHEMBL1909408

PubChem CID: 57391097

Max Phase: Preclinical

Molecular Formula: C31H30ClN7O3S

Molecular Weight: 579.69

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GSK200398A | GSK200398A|SCHEMBL6237360|CHEMBL1909408

Canonical SMILES:  Cl.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1

Standard InChI:  InChI=1S/C31H29N7O3S.ClH/c39-31(37-10-12-40-13-11-37)41-25-15-23(32-18-25)6-8-26-16-27-29(42-26)30(34-20-33-27)36-24-7-9-28-22(14-24)17-35-38(28)19-21-4-2-1-3-5-21;/h1-5,7,9,14,16-17,20,23,25,32H,10-13,15,18-19H2,(H,33,34,36);1H/t23-,25-;/m1./s1

Standard InChI Key:  LGOFDYJCRIMGHI-ZHEQYFEDSA-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: 579.69

Molecular Weight (Monoisotopic): 579.2053

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 106.43

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.25

CX LogP: 4.34

CX LogD: 3.43

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.24

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