(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)-N-(4-(trifluoromethyl)phenyl)aniline

ID: ALA3780968

Chembl Id: CHEMBL3780968

PubChem CID: 127029945

Max Phase: Preclinical

Molecular Formula: C25H28F3N

Molecular Weight: 399.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C25H28F3N/c1-5-24(4,17-6-7-19(2)3)18-16-20-8-12-22(13-9-20)29-23-14-10-21(11-15-23)25(26,27)28/h5,7-16,18,29H,1,6,17H2,2-4H3/b18-16+/t24-/m1/s1

Standard InChI Key:  OGMLJJCGBCHNLU-KWYINTIXSA-N

Alternative Forms

1. Parent:

   

   ALA3780968

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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: 399.50

Molecular Weight (Monoisotopic): 399.2174

AlogP: 8.40

#Rotatable Bonds: 8

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.60

CX LogP: 8.25

CX LogD: 8.25

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: 0.46

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