ID: ALA4463791

Max Phase: Preclinical

Molecular Formula: C17H11ClN2O3S2

Molecular Weight: 390.87

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C17H11ClN2O3S2/c18-15-8-9-16(24-15)25(21,22)20-12-6-7-14-13(10-12)19-17(23-14)11-4-2-1-3-5-11/h1-10,20H

Standard InChI Key:  XJIRKDYLHLTOEP-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: 390.87

Molecular Weight (Monoisotopic): 389.9900

AlogP: 5.01

#Rotatable Bonds: 4

Polar Surface Area: 72.20

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.12

CX Basic pKa: 0.74

CX LogP: 4.55

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -2.34

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