ID: ALA4572554

Max Phase: Preclinical

Molecular Formula: C20H12ClF3N2O3S

Molecular Weight: 452.84

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H12ClF3N2O3S/c21-16-8-7-14(11-15(16)20(22,23)24)30(27,28)26-13-6-9-18-17(10-13)25-19(29-18)12-4-2-1-3-5-12/h1-11,26H

Standard InChI Key:  WFOQDQGIXZBIJD-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: 452.84

Molecular Weight (Monoisotopic): 452.0209

AlogP: 5.97

#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: 7.56

CX Basic pKa: 0.75

CX LogP: 5.31

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -2.05

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