ID: ALA2397982

Max Phase: Preclinical

Molecular Formula: C18H21NO6S

Molecular Weight: 379.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1

Standard InChI:  InChI=1S/C18H21NO6S/c1-22-14-7-5-13(6-8-14)19-26(20,21)10-9-16-17(24-3)11-15(23-2)12-18(16)25-4/h5-12,19H,1-4H3/b10-9+

Standard InChI Key:  CNXODVDGIBSDFK-MDZDMXLPSA-N

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

Properties

Molecular Weight: 379.43

Molecular Weight (Monoisotopic): 379.1090

AlogP: 3.13

#Rotatable Bonds: 8

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.69

CX Basic pKa:

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.59

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]

2. Long Y, Yu M, Li P, Islam S, Goh AW, Kumarasiri M, Wang S..  (2016)  Synthesis and biological evaluation of heteroaryl styryl sulfone derivatives as anticancer agents.,  26  (23): [PMID:27815119] [10.1016/j.bmcl.2016.10.062]

Source

Source(1):

• Scientific Literature