N-(4-(5-(4-bromophenylsulfonamido)benzo[d]oxazol-2-yl)phenyl)-5-chlorothiophene-2-sulfonamide

ID: ALA4548710

PubChem CID: 155549283

Max Phase: Preclinical

Molecular Formula: C23H15BrClN3O5S3

Molecular Weight: 624.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C23H15BrClN3O5S3/c24-15-3-8-18(9-4-15)35(29,30)28-17-7-10-20-19(13-17)26-23(33-20)14-1-5-16(6-2-14)27-36(31,32)22-12-11-21(25)34-22/h1-13,27-28H

Standard InChI Key:  BJXDSGPRGYPHOQ-UHFFFAOYSA-N

Molfile:  

 
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   43.0594  -13.3846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   42.3496  -13.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8751  -12.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.6483  -12.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8766  -13.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3605  -14.0430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   45.1377  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1377  -12.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3605  -12.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7989  -14.2708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.8699  -13.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1635  -13.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1675  -14.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5873  -14.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4626  -14.7721    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 35 12  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548710

   ---

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: 624.95

Molecular Weight (Monoisotopic): 622.9046

AlogP: 6.57

#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: 0.82

CX LogP: 5.81

CX LogD: 4.83

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.96

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