ID: ALA4849300

Max Phase: Preclinical

Molecular Formula: C19H14ClF3N2O3S

Molecular Weight: 442.85

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2cnc(C3CC3)o2)cc1

Standard InChI:  InChI=1S/C19H14ClF3N2O3S/c20-16-8-5-13(9-15(16)19(21,22)23)25-29(26,27)14-6-3-11(4-7-14)17-10-24-18(28-17)12-1-2-12/h3-10,12,25H,1-2H2

Standard InChI Key:  OCWMJKCVPFORLQ-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: 442.85

Molecular Weight (Monoisotopic): 442.0366

AlogP: 5.69

#Rotatable Bonds: 5

Polar Surface Area: 72.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.62

CX Basic pKa: 1.16

CX LogP: 4.35

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.70

References

1. Sisco E, Barnes KL..  (2021)  Design, Synthesis, and Biological Evaluation of Novel 1,3-Oxazole Sulfonamides as Tubulin Polymerization Inhibitors.,  12  (6.0): [PMID:34141089] [10.1021/acsmedchemlett.1c00219]

Source

Source(1):

• Scientific Literature