(E)-3-(5-((S,E)-3,7-dimethyl-3-vinylocta-1,6-dienyl)-2-hydroxyphenyl)-1-phenylprop-2-en-1-one

ID: ALA3780253

Chembl Id: CHEMBL3780253

PubChem CID: 127033783

Max Phase: Preclinical

Molecular Formula: C27H30O2

Molecular Weight: 386.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(=O)c2ccccc2)c1)CCC=C(C)C

Standard InChI:  InChI=1S/C27H30O2/c1-5-27(4,18-9-10-21(2)3)19-17-22-13-15-26(29)24(20-22)14-16-25(28)23-11-7-6-8-12-23/h5-8,10-17,19-20,29H,1,9,18H2,2-4H3/b16-14+,19-17+/t27-/m1/s1

Standard InChI Key:  YCCNNYQLTPRPNY-UHRREEMOSA-N

Alternative Forms

1. Parent:

   

   ALA3780253

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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: 386.54

Molecular Weight (Monoisotopic): 386.2246

AlogP: 7.24

#Rotatable Bonds: 9

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.87

CX Basic pKa: ┄

CX LogP: 7.54

CX LogD: 7.53

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.28

Np Likeness Score: 1.22

References

1. Gautam LN, Ling T, Lang W, Rivas F..  (2016)  Anti-proliferative evaluation of monoterpene derivatives against leukemia.,  113  [PMID:26922230] [10.1016/j.ejmech.2016.02.034]

Source

Source(1):

• Scientific Literature