ID: ALA4458221

Max Phase: Preclinical

Molecular Formula: C19H14N2O4S

Molecular Weight: 366.40

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(O)c1

Standard InChI:  InChI=1S/C19H14N2O4S/c22-15-7-4-8-16(12-15)26(23,24)21-14-9-10-18-17(11-14)20-19(25-18)13-5-2-1-3-6-13/h1-12,21-22H

Standard InChI Key:  YHIKLLSOXYXUBM-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: 366.40

Molecular Weight (Monoisotopic): 366.0674

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.43

CX Basic pKa: 0.75

CX LogP: 3.53

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.54

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