2-chloro-N-(2-phenylbenzo[d]oxazol-5-yl)benzenesulfonamide

ID: ALA4549691

PubChem CID: 155543531

Max Phase: Preclinical

Molecular Formula: C19H13ClN2O3S

Molecular Weight: 384.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1Cl

Standard InChI:  InChI=1S/C19H13ClN2O3S/c20-15-8-4-5-9-18(15)26(23,24)22-14-10-11-17-16(12-14)21-19(25-17)13-6-2-1-3-7-13/h1-12,22H

Standard InChI Key:  KIZLWMUMCUVNOW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.2275  -12.0763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359  -11.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458  -11.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447  -12.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0644  -12.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444  -12.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218  -11.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366  -10.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3536  -10.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386  -10.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367  -12.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212  -12.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145  -12.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087  -12.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096  -13.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220  -13.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249  -13.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145  -11.2591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4549691

   ---

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: 384.84

Molecular Weight (Monoisotopic): 384.0335

AlogP: 4.95

#Rotatable Bonds: 4

Polar Surface Area: 72.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.00

CX Basic pKa: 0.75

CX LogP: 4.44

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -2.03

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