ID: ALA218560

Max Phase: Preclinical

Molecular Formula: C24H21NO4

Molecular Weight: 387.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H21NO4/c1-27-21-14-16(15-22(28-2)23(21)29-3)13-19-18-11-7-8-12-20(18)25(24(19)26)17-9-5-4-6-10-17/h4-15H,1-3H3/b19-13+

Standard InChI Key:  OFHRWFXRXGUJHM-CPNJWEJPSA-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: 387.44

Molecular Weight (Monoisotopic): 387.1471

AlogP: 4.93

#Rotatable Bonds: 5

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: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.49

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