(2E,6E)-2-(4-methylbenzylidene)-6-((5-methylfuran-2-yl)methylene)cyclohexanone

ID: ALA3793672

Chembl Id: CHEMBL3793672

PubChem CID: 127032388

Max Phase: Preclinical

Molecular Formula: C20H20O2

Molecular Weight: 292.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)o3)C2=O)cc1

Standard InChI:  InChI=1S/C20H20O2/c1-14-6-9-16(10-7-14)12-17-4-3-5-18(20(17)21)13-19-11-8-15(2)22-19/h6-13H,3-5H2,1-2H3/b17-12+,18-13+

Standard InChI Key:  IWSTYRPEMPNCCD-PWDIZTEBSA-N

Alternative Forms

1. Parent:

   

   ALA3793672

   ---

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: 292.38

Molecular Weight (Monoisotopic): 292.1463

AlogP: 5.12

#Rotatable Bonds: 2

Polar Surface Area: 30.21

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: 5.37

CX LogD: 5.37

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.75

References

1. Mohd Aluwi MF, Rullah K, Yamin BM, Leong SW, Abdul Bahari MN, Lim SJ, Mohd Faudzi SM, Jalil J, Abas F, Mohd Fauzi N, Ismail NH, Jantan I, Lam KW..  (2016)  Synthesis of unsymmetrical monocarbonyl curcumin analogues with potent inhibition on prostaglandin E2 production in LPS-induced murine and human macrophages cell lines.,  26  (10): [PMID:27040659] [10.1016/j.bmcl.2016.03.092]

Source

Source(1):

• Scientific Literature