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

ID: ALA4532359

PubChem CID: 155546956

Max Phase: Preclinical

Molecular Formula: C21H18N2O3S

Molecular Weight: 378.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1

Standard InChI:  InChI=1S/C21H18N2O3S/c1-2-15-7-13-18(14-8-15)27(24,25)23-17-11-9-16(10-12-17)21-22-19-5-3-4-6-20(19)26-21/h3-14,23H,2H2,1H3

Standard InChI Key:  YVYDRAJVYVADMM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.6011  -19.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914  -20.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479  -18.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468  -19.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548  -19.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -18.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617  -18.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664  -19.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465  -19.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238  -19.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387  -18.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410  -19.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512  -19.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676  -19.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729  -18.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557  -18.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406  -18.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900  -18.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183  -19.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251  -20.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415  -20.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509  -19.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6379  -18.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229  -18.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681  -19.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2777  -20.3992    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:

   

   ALA4532359

   ---

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: 378.45

Molecular Weight (Monoisotopic): 378.1038

AlogP: 4.86

#Rotatable Bonds: 5

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: 7.78

CX Basic pKa: 0.22

CX LogP: 4.79

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.70

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