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

ID: ALA3780564

Chembl Id: CHEMBL3780564

PubChem CID: 127030267

Max Phase: Preclinical

Molecular Formula: C24H28

Molecular Weight: 316.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(-c2ccccc2)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C24H28/c1-5-24(4,18-9-10-20(2)3)19-17-21-13-15-23(16-14-21)22-11-7-6-8-12-22/h5-8,10-17,19H,1,9,18H2,2-4H3/b19-17+/t24-/m1/s1

Standard InChI Key:  YQNOELVNKODTJX-HJMGBZSKSA-N

Alternative Forms

1. Parent:

   

   ALA3780564

   ---

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: 316.49

Molecular Weight (Monoisotopic): 316.2191

AlogP: 7.31

#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: 7.58

CX LogD: 7.58

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: 1.13

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