(S,E)-4'-(3,7-dimethyl-3-vinylocta-1,6-dienyl)-2,3,4,5,6-pentafluorobiphenyl

ID: ALA3780152

Chembl Id: CHEMBL3780152

PubChem CID: 127032242

Max Phase: Preclinical

Molecular Formula: C24H23F5

Molecular Weight: 406.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C24H23F5/c1-5-24(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)18-19(25)21(27)23(29)22(28)20(18)26/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+/t24-/m1/s1

Standard InChI Key:  NMRPMJQCBUTIJJ-SWDTZWKESA-N

Alternative Forms

1. Parent:

   

   ALA3780152

   ---

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: 406.44

Molecular Weight (Monoisotopic): 406.1720

AlogP: 8.00

#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: 8.29

CX LogD: 8.29

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: 0.86

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