ID: ALA4556062

Max Phase: Preclinical

Molecular Formula: C19H12ClN3O5S

Molecular Weight: 429.84

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl

Standard InChI:  InChI=1S/C19H12ClN3O5S/c20-15-8-7-14(11-17(15)23(24)25)29(26,27)22-13-6-9-18-16(10-13)21-19(28-18)12-4-2-1-3-5-12/h1-11,22H

Standard InChI Key:  QNMCEOIKEURBDB-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: 429.84

Molecular Weight (Monoisotopic): 429.0186

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 115.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.28

CX Basic pKa: 0.75

CX LogP: 4.38

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -2.21

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