ID: ALA1909410

Max Phase: Preclinical

Molecular Formula: C34H29F5N6O5S

Molecular Weight: 614.68

Molecule Type: Small molecule

Representations

Synonyms (1): GSK259178A
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)C(F)(F)F.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1

Standard InChI:  InChI=1S/C32H28F2N6O3S.C2HF3O2/c33-22-1-5-27(34)21(13-22)18-40-8-7-20-14-24(3-6-29(20)40)38-31-30-28(36-19-37-31)16-26(44-30)4-2-23-15-25(17-35-23)43-32(41)39-9-11-42-12-10-39;3-2(4,5)1(6)7/h1,3,5-8,13-14,16,19,23,25,35H,9-12,15,17-18H2,(H,36,37,38);(H,6,7)/t23-,25-;/m1./s1

Standard InChI Key:  SMQZLZAGBDDASN-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

Properties

Molecular Weight: 614.68

Molecular Weight (Monoisotopic): 614.1912

AlogP: 5.27

#Rotatable Bonds: 5

Polar Surface Area: 93.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.25

CX LogP: 5.50

CX LogD: 4.59

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -1.39

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