ID: ALA214664

Max Phase: Preclinical

Molecular Formula: C18H16ClNO4

Molecular Weight: 345.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2/C(=O)Nc3cccc(Cl)c32)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H16ClNO4/c1-22-14-8-10(9-15(23-2)17(14)24-3)7-11-16-12(19)5-4-6-13(16)20-18(11)21/h4-9H,1-3H3,(H,20,21)/b11-7+

Standard InChI Key:  QFNDMZQPAINLDZ-YRNVUSSQSA-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: 345.78

Molecular Weight (Monoisotopic): 345.0768

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.12

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.26

References

1. Andreani A, Burnelli S, Granaiola M, Leoni A, Locatelli A, Morigi R, Rambaldi M, Varoli L, Kunkel MW..  (2006)  Antitumor activity of substituted E-3-(3,4,5-trimethoxybenzylidene)-1,3-dihydroindol-2-ones1.,  49  (23): [PMID:17154522] [10.1021/jm0607808]

Source

Source(1):

• Scientific Literature