SB-285234-W

ID: ALA1909401

Chembl Id: CHEMBL1909401

PubChem CID: 56603997

Max Phase: Preclinical

Molecular Formula: C25H21FLiN5O3

Molecular Weight: 459.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SB-285234-W | SB-285234 | SB-285234-W|SCHEMBL6949575|CHEMBL1909401|HMS3303H21|HMS3305B14|SB-285234

Canonical SMILES:  O=C([O-])c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1.[Li+]

Standard InChI:  InChI=1S/C25H22FN5O3.Li/c26-18-5-1-16(2-6-18)22-23(31(15-29-22)19-9-12-27-13-10-19)21-11-14-28-25(30-21)34-20-7-3-17(4-8-20)24(32)33;/h1-8,11,14-15,19,27H,9-10,12-13H2,(H,32,33);/q;+1/p-1

Standard InChI Key:  KUUOIZXIXAEQRY-UHFFFAOYSA-M

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: 459.48

Molecular Weight (Monoisotopic): 459.1707

AlogP: 4.56

#Rotatable Bonds: 6

Polar Surface Area: 102.16

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.03

CX Basic pKa: 10.13

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.90

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