ID: ALA387179

Max Phase: Preclinical

Molecular Formula: C19H19NO4

Molecular Weight: 325.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2/C(=O)N(C)c3ccccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H19NO4/c1-20-15-8-6-5-7-13(15)14(19(20)21)9-12-10-16(22-2)18(24-4)17(11-12)23-3/h5-11H,1-4H3/b14-9+

Standard InChI Key:  PLQNNZRIXIRLMP-NTEUORMPSA-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: 325.36

Molecular Weight (Monoisotopic): 325.1314

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -0.30

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