1-[(1E)-1-ethyl-2-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene

ID: ALA113650

Chembl Id: CHEMBL113650

Cas Number: 130-79-0

PubChem CID: 3032539

Max Phase: Preclinical

Molecular Formula: C20H24O2

Molecular Weight: 296.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C(=C(/CC)c1ccc(OC)cc1)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+

Standard InChI Key:  VQOAQMIKPYNCMV-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA113650

   Diethylstilbestrol dimethyl ether

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: 296.41

Molecular Weight (Monoisotopic): 296.1776

AlogP: 5.43

#Rotatable Bonds: 6

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.08

References

1. Mestres J, Veeneman GH..  (2003)  Identification of "latent hits" in compound screening collections.,  46  (16): [PMID:12877579] [10.1021/jm034078c]

2. Hodnik Ž, Tomašič T, Smodiš D, D'Amore C, Mašič LP, Fiorucci S, Kikelj D..  (2015)  Diethylstilbestrol-scaffold-based pregnane X receptor modulators.,  103  [PMID:26408814] [10.1016/j.ejmech.2015.09.005]

3. Laiolo J, Tomašič T, Vera DMA, González ML, Lanza PA, Gancedo SN, Hodnik Ž, Peterlin Mašič L, Kikelj D, Carpinella MC..  (2018)  Analogues of the Lignan Pinoresinol as Novel Lead Compounds for P-glycoprotein (P-gp) Inhibitors.,  9  (12): [PMID:30613324] [10.1021/acsmedchemlett.8b00324]

Source

Source(1):

• Scientific Literature