N-(4-(benzo[d]oxazol-2-yl)phenyl)-2-methoxybenzenesulfonamide

ID: ALA4559209

PubChem CID: 155557904

Max Phase: Preclinical

Molecular Formula: C20H16N2O4S

Molecular Weight: 380.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1

Standard InChI:  InChI=1S/C20H16N2O4S/c1-25-18-8-4-5-9-19(18)27(23,24)22-15-12-10-14(11-13-15)20-21-16-6-2-3-7-17(16)26-20/h2-13,22H,1H3

Standard InChI Key:  JUGHNRPOVUAYQU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.5349  -20.2399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.8252  -20.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1817  -19.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1806  -19.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8886  -20.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8868  -18.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5955  -19.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6002  -19.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -20.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8576  -19.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3725  -18.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6748  -19.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0850  -20.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9014  -20.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3067  -19.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8895  -18.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0744  -18.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1238  -19.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3521  -20.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7589  -20.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5753  -20.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9847  -20.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5717  -19.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7567  -19.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3458  -18.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7521  -18.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559209

   ---

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: 380.43

Molecular Weight (Monoisotopic): 380.0831

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.89

CX Basic pKa: 0.22

CX LogP: 3.67

CX LogD: 3.19

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.68

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