ID: ALA217470

Max Phase: Preclinical

Molecular Formula: C18H17NO4

Molecular Weight: 311.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H17NO4/c1-21-15-9-11(10-16(22-2)17(15)23-3)8-13-12-6-4-5-7-14(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-8+

Standard InChI Key:  FHTCRVQNMFJGLM-MDWZMJQESA-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: 311.34

Molecular Weight (Monoisotopic): 311.1158

AlogP: 3.21

#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: 11.31

CX Basic pKa:

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.04

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]

2. Zhang W, Go ML..  (2009)  Functionalized 3-benzylidene-indolin-2-ones: inducers of NAD(P)H-quinone oxidoreductase 1 (NQO1) with antiproliferative activity.,  17  (5): [PMID:19200740] [10.1016/j.bmc.2008.12.052]

Source

Source(1):

• Scientific Literature