5-chloro-N-(2-(4-(4-methoxyphenylsulfonamido)phenyl)benzo[d]oxazol-5-yl)thiophene-2-sulfonamide

ID: ALA4531772

PubChem CID: 155546266

Max Phase: Preclinical

Molecular Formula: C24H18ClN3O6S3

Molecular Weight: 576.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)cc1

Standard InChI:  InChI=1S/C24H18ClN3O6S3/c1-33-18-7-9-19(10-8-18)36(29,30)27-16-4-2-15(3-5-16)24-26-20-14-17(6-11-21(20)34-24)28-37(31,32)23-13-12-22(25)35-23/h2-14,27-28H,1H3

Standard InChI Key:  VPULAWVUCKOWPW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531772

   ---

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: 576.08

Molecular Weight (Monoisotopic): 575.0046

AlogP: 5.82

#Rotatable Bonds: 8

Polar Surface Area: 127.60

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.12

CX Basic pKa: 0.81

CX LogP: 4.88

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.84

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