ID: ALA4589172

Max Phase: Preclinical

Molecular Formula: C29H41F2N9O5S

Molecular Weight: 665.77

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN2CCOCC2)C2CCCN(S(C)(=O)=O)C2)n1

Standard InChI:  InChI=1S/C29H41F2N9O5S/c1-43-23-8-3-7-22-24(23)32-26(25(30)31)40(22)29-34-27(37-14-18-45-19-15-37)33-28(35-29)39(11-5-9-36-12-16-44-17-13-36)21-6-4-10-38(20-21)46(2,41)42/h3,7-8,21,25H,4-6,9-20H2,1-2H3

Standard InChI Key:  APJWTVTUWBZTPG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 665.77

Molecular Weight (Monoisotopic): 665.2919

AlogP: 1.95

#Rotatable Bonds: 11

Polar Surface Area: 131.28

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.72

CX LogP: 2.50

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.30

Np Likeness Score: -1.50

References

1. Giddens AC, Gamage SA, Kendall JD, Lee WJ, Baguley BC, Buchanan CM, Jamieson SMF, Dickson JMJ, Shepherd PR, Denny WA, Rewcastle GW..  (2019)  Synthesis and biological evaluation of solubilized sulfonamide analogues of the phosphatidylinositol 3-kinase inhibitor ZSTK474.,  27  (8): [PMID:30850264] [10.1016/j.bmc.2019.02.050]

Source

Source(1):

• Scientific Literature