N-(7-hydroxynaphthalen-1-yl)biphenyl-4-sulfonamide

ID: ALA2322452

PubChem CID: 71716808

Max Phase: Preclinical

Molecular Formula: C22H17NO3S

Molecular Weight: 375.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cccc2ccc(O)cc12)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H17NO3S/c24-19-12-9-18-7-4-8-22(21(18)15-19)23-27(25,26)20-13-10-17(11-14-20)16-5-2-1-3-6-16/h1-15,23-24H

Standard InChI Key:  RZNLXROGNQIVPL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2322452

   N-(7-hydroxynaphthalen-1-yl)-4-phenylbenzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 375.45

Molecular Weight (Monoisotopic): 375.0929

AlogP: 5.01

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.54

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.75

References

1. Greig IR, Coste E, Ralston SH, van 't Hof RJ..  (2013)  Development of triarylsulfonamides as novel anti-inflammatory agents.,  23  (3): [PMID:23265887] [10.1016/j.bmcl.2012.11.067]

2. Jung HJ, Cho M, Kim Y, Han G, Kwon HJ..  (2014)  Development of a novel class of mitochondrial ubiquinol-cytochrome c reductase binding protein (UQCRB) modulators as promising antiangiogenic leads.,  57  (19): [PMID:25244355] [10.1021/jm500863j]

Source

Source(1):

• Scientific Literature