ID: ALA558477

Max Phase: Preclinical

Molecular Formula: C23H19F3N4O4S

Molecular Weight: 504.49

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H19F3N4O4S/c1-34-21(31)14-6-11-20-19(12-14)29-22(28-16-7-9-17(10-8-16)35(27,32)33)30(20)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,28,29)(H2,27,32,33)

Standard InChI Key:  QWFLSDYHEXUFAM-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: 504.49

Molecular Weight (Monoisotopic): 504.1079

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 116.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.72

CX Basic pKa: 5.17

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.69

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