SB-590885-AAD

ID: ALA1909414

Chembl Id: CHEMBL1909414

PubChem CID: 136126597

Max Phase: Preclinical

Molecular Formula: C27H30ClN5O3

Molecular Weight: 453.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SB-590885-AAD | SB-590885AAD

Canonical SMILES:  CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1.Cl.O

Standard InChI:  InChI=1S/C27H27N5O2.ClH.H2O/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33;;/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30);1H;1H2/b31-24+;;

Standard InChI Key:  UUHBCVPHICUOOF-HIKCQHJYSA-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: 453.55

Molecular Weight (Monoisotopic): 453.2165

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 86.63

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 8.79

CX LogP: 2.86

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.74

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