SB-698596-AC

ID: ALA2062289

Chembl Id: CHEMBL2062289

PubChem CID: 70682205

Max Phase: Preclinical

Molecular Formula: C24H28F2N6O7

Molecular Weight: 400.43

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SB-698596-AC | SB-698596AC | SB-698596-AC|CHEMBL2062289|SB-698596AC

Canonical SMILES:  CCN1CCC(CC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1.O=C(O)C(O)C(O)C(=O)O

Standard InChI:  InChI=1S/C20H22F2N6O.C4H6O6/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22;5-1(3(7)8)2(6)4(9)10/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29);1-2,5-6H,(H,7,8)(H,9,10)

Standard InChI Key:  MBCMENLQMHIZRZ-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: 400.43

Molecular Weight (Monoisotopic): 400.1823

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 86.80

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.66

CX Basic pKa: 8.93

CX LogP: 2.22

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.74

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