(E)-N-(3-Hydroxy-4-methoxyphenyl)-2-(2',4',6'-trimethoxyphenyl)ethenesulfonamide

ID: ALA2397988

Chembl Id: CHEMBL2397988

PubChem CID: 11486259

Max Phase: Preclinical

Molecular Formula: C18H21NO7S

Molecular Weight: 395.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(O)c2)c(OC)c1

Standard InChI:  InChI=1S/C18H21NO7S/c1-23-13-10-17(25-3)14(18(11-13)26-4)7-8-27(21,22)19-12-5-6-16(24-2)15(20)9-12/h5-11,19-20H,1-4H3/b8-7+

Standard InChI Key:  GZAXTJIYUCUXDY-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA2397988

   (E)-N-(3-hydroxy-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide

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: 395.43

Molecular Weight (Monoisotopic): 395.1039

AlogP: 2.84

#Rotatable Bonds: 8

Polar Surface Area: 103.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.71

CX Basic pKa: ┄

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.34

References

1. Reddy MV, Mallireddigari MR, Pallela VR, Cosenza SC, Billa VK, Akula B, Subbaiah DR, Bharathi EV, Padgaonkar A, Lv H, Gallo JM, Reddy EP..  (2013)  Design, synthesis, and biological evaluation of (E)-N-aryl-2-arylethenesulfonamide analogues as potent and orally bioavailable microtubule-targeted anticancer agents.,  56  (13): [PMID:23750455] [10.1021/jm400575x]

Source

Source(1):

• Scientific Literature