N-(1',2-dihydroxy-1,2'-binaphthyl-4'-yl)-4-fluorobenzenesulfonamide

ID: ALA4540111

PubChem CID: 2269814

Max Phase: Preclinical

Molecular Formula: C26H18FNO4S

Molecular Weight: 459.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccc(F)cc1

Standard InChI:  InChI=1S/C26H18FNO4S/c27-17-10-12-18(13-11-17)33(31,32)28-23-15-22(26(30)21-8-4-3-7-20(21)23)25-19-6-2-1-5-16(19)9-14-24(25)29/h1-15,28-30H

Standard InChI Key:  QMHOADREOBOGDA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540111

   4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide

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: 459.50

Molecular Weight (Monoisotopic): 459.0941

AlogP: 6.01

#Rotatable Bonds: 4

Polar Surface Area: 86.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.75

CX Basic pKa: ┄

CX LogP: 5.62

CX LogD: 5.46

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.56

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data