SB-739245-AC

ID: ALA2062290

Chembl Id: CHEMBL2062290

PubChem CID: 70696859

Max Phase: Preclinical

Molecular Formula: C23H28BrN5O7S

Molecular Weight: 448.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SB-739245-AC | SB-739245AC | SB-739245-AC|CHEMBL2062290|SB-739245AC

Canonical SMILES:  CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1.O=C(O)C(O)C(O)C(=O)O

Standard InChI:  InChI=1S/C19H22BrN5OS.C4H6O6/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18;5-1(3(7)8)2(6)4(9)10/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26);1-2,5-6H,(H,7,8)(H,9,10)

Standard InChI Key:  IZHQZRNVMNTCAO-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: 448.39

Molecular Weight (Monoisotopic): 447.0728

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.28

CX Basic pKa: 9.02

CX LogP: 3.65

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.86

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