N-(4-(naphthalen-2-ylmethyl)phenyl)ethenesulfonamide

ID: ALA4459587

Chembl Id: CHEMBL4459587

PubChem CID: 155527561

Max Phase: Preclinical

Molecular Formula: C19H17NO2S

Molecular Weight: 323.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CS(=O)(=O)Nc1ccc(Cc2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C19H17NO2S/c1-2-23(21,22)20-19-11-8-15(9-12-19)13-16-7-10-17-5-3-4-6-18(17)14-16/h2-12,14,20H,1,13H2

Standard InChI Key:  IUZGUIPYVGPQFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459587

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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: 323.42

Molecular Weight (Monoisotopic): 323.0980

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -0.58

References

1. Lu W, Wang J, Li Y, Tao H, Xiong H, Lian F, Gao J, Ma H, Lu T, Zhang D, Ye X, Ding H, Yue L, Zhang Y, Tang H, Zhang N, Yang Y, Jiang H, Chen K, Zhou B, Luo C..  (2019)  Discovery and biological evaluation of vinylsulfonamide derivatives as highly potent, covalent TEAD autopalmitoylation inhibitors.,  184  [PMID:31622854] [10.1016/j.ejmech.2019.111767]

Source

Source(1):

• Scientific Literature