ID: ALA562353

Max Phase: Preclinical

Molecular Formula: C23H20F3N5O3S

Molecular Weight: 503.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H20F3N5O3S/c1-28-21(32)14-6-11-20-19(12-14)30-22(29-16-7-9-17(10-8-16)35(27,33)34)31(20)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,28,32)(H,29,30)(H2,27,33,34)

Standard InChI Key:  ZNCDKJKXQFEVPQ-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: 503.51

Molecular Weight (Monoisotopic): 503.1239

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 119.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.72

CX Basic pKa: 5.57

CX LogP: 3.89

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.85

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