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

ID: ALA3782006

Chembl Id: CHEMBL3782006

PubChem CID: 127032549

Max Phase: Preclinical

Molecular Formula: C24H26Cl2

Molecular Weight: 385.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C24H26Cl2/c1-5-24(4,15-6-7-18(2)3)16-14-19-8-10-20(11-9-19)21-12-13-22(25)23(26)17-21/h5,7-14,16-17H,1,6,15H2,2-4H3/b16-14+/t24-/m1/s1

Standard InChI Key:  PJUXPEZWMBKCQS-FTXPHJNYSA-N

Alternative Forms

1. Parent:

   

   ALA3782006

   ---

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: 385.38

Molecular Weight (Monoisotopic): 384.1412

AlogP: 8.61

#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: 8.78

CX LogD: 8.78

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: 0.73

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