(E)-2,2'-((Hex-3-ene-3,4-diylbis(4,1-phenylene))bis(oxy))diethanol

ID: ALA3632924

Chembl Id: CHEMBL3632924

PubChem CID: 122194845

Max Phase: Preclinical

Molecular Formula: C22H28O4

Molecular Weight: 356.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H28O4/c1-3-21(17-5-9-19(10-6-17)25-15-13-23)22(4-2)18-7-11-20(12-8-18)26-16-14-24/h5-12,23-24H,3-4,13-16H2,1-2H3/b22-21+

Standard InChI Key:  UJJYWQMRLMGNIU-QURGRASLSA-N

Alternative Forms

1. Parent:

   

   ALA3632924

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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: 356.46

Molecular Weight (Monoisotopic): 356.1988

AlogP: 4.16

#Rotatable Bonds: 10

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.03

References

1. 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]

2. 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