5-chloro-N-(2-(4-(4-fluoro-3-(trifluoromethyl)phenylsulfonamido)phenyl)benzo[d]oxazol-5-yl)thiophene-2-sulfonamide

ID: ALA4547546

PubChem CID: 155553640

Max Phase: Preclinical

Molecular Formula: C24H14ClF4N3O5S3

Molecular Weight: 632.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(F)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H14ClF4N3O5S3/c25-21-9-10-22(38-21)40(35,36)32-15-5-8-20-19(11-15)30-23(37-20)13-1-3-14(4-2-13)31-39(33,34)16-6-7-18(26)17(12-16)24(27,28)29/h1-12,31-32H

Standard InChI Key:  HJOPZBCZBRUBTD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4547546

   ---

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

Calculated Properties

Molecular Weight: 632.04

Molecular Weight (Monoisotopic): 630.9720

AlogP: 6.97

#Rotatable Bonds: 7

Polar Surface Area: 118.37

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.11

CX Basic pKa: 0.81

CX LogP: 6.06

CX LogD: 5.09

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -2.16

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