ID: ALA4448007

Max Phase: Preclinical

Molecular Formula: C20H13F3N2O3S

Molecular Weight: 418.40

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C20H13F3N2O3S/c21-20(22,23)14-6-9-16(10-7-14)29(26,27)25-15-8-11-18-17(12-15)24-19(28-18)13-4-2-1-3-5-13/h1-12,25H

Standard InChI Key:  WVOXPLQUMVLIKP-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: 418.40

Molecular Weight (Monoisotopic): 418.0599

AlogP: 5.31

#Rotatable Bonds: 4

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: 7.63

CX Basic pKa: 0.75

CX LogP: 4.71

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.85

References

1. Washburn A, Abdeen S, Ovechkina Y, Ray AM, Stevens M, Chitre S, Sivinski J, Park Y, Johnson J, Hoang QQ, Chapman E, Parish T, Johnson SM..  (2019)  Dual-targeting GroEL/ES chaperonin and protein tyrosine phosphatase B (PtpB) inhibitors: A polypharmacology strategy for treating Mycobacterium tuberculosis infections.,  29  (13): [PMID:31047750] [10.1016/j.bmcl.2019.04.034]

Source

Source(1):

• Scientific Literature