(S,E)-4'-(3,7-dimethyl-3-vinylocta-1,6-dienyl)-3-fluorobiphenyl

ID: ALA3780814

Chembl Id: CHEMBL3780814

PubChem CID: 127030269

Max Phase: Preclinical

Molecular Formula: C24H27F

Molecular Weight: 334.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(-c2cccc(F)c2)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C24H27F/c1-5-24(4,16-7-8-19(2)3)17-15-20-11-13-21(14-12-20)22-9-6-10-23(25)18-22/h5-6,8-15,17-18H,1,7,16H2,2-4H3/b17-15+/t24-/m1/s1

Standard InChI Key:  YNWSVGLTJPXBFJ-VUNQTZOZSA-N

Alternative Forms

1. Parent:

   

   ALA3780814

   ---

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: 334.48

Molecular Weight (Monoisotopic): 334.2097

AlogP: 7.44

#Rotatable Bonds: 7

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.72

CX LogD: 7.72

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: 0.68

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