5-Allyloxy-6-[1-(4-methoxy-phenyl)-ethyl]-benzo[1,3]dioxole

ID: ALA297297

Chembl Id: CHEMBL297297

PubChem CID: 336858

Max Phase: Preclinical

Molecular Formula: C19H20O4

Molecular Weight: 312.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1cc2c(cc1C(C)c1ccc(OC)cc1)OCO2

Standard InChI:  InChI=1S/C19H20O4/c1-4-9-21-17-11-19-18(22-12-23-19)10-16(17)13(2)14-5-7-15(20-3)8-6-14/h4-8,10-11,13H,1,9,12H2,2-3H3

Standard InChI Key:  IZTASLRRHYCALV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA297297

   5-(Allyloxy)-6-(1-(4-methoxyphenyl)ethyl)-1,3-benzodioxole

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

Calculated Properties

Molecular Weight: 312.37

Molecular Weight (Monoisotopic): 312.1362

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 36.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: 0.00

References

1. Jurd L, Narayanan VL, Paull KD..  (1987)  In vivo antitumor activity of 6-benzyl-1,3-benzodioxole derivatives against the P388, L1210, B16, and M5076 murine models.,  30  (10): [PMID:2821258] [10.1021/jm00393a012]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays