ID: ALA559627

Max Phase: Preclinical

Molecular Formula: C24H22F3N5O3S

Molecular Weight: 517.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C24H22F3N5O3S/c1-31(2)22(33)15-7-12-21-20(13-15)30-23(29-17-8-10-18(11-9-17)36(28,34)35)32(21)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,29,30)(H2,28,34,35)

Standard InChI Key:  ZGDGWVKORMETFB-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

Properties

Molecular Weight: 517.53

Molecular Weight (Monoisotopic): 517.1395

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 110.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.72

CX Basic pKa: 5.55

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.99

References

1. Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R..  (2009)  Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors.,  19  (13): [PMID:19481450] [10.1016/j.bmcl.2009.05.040]

Source

Source(1):

• Scientific Literature