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

ID: ALA3780691

Chembl Id: CHEMBL3780691

PubChem CID: 127029834

Max Phase: Preclinical

Molecular Formula: C25H28F3NO

Molecular Weight: 415.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H28F3NO/c1-5-24(4,17-6-7-19(2)3)18-16-20-8-10-21(11-9-20)29-22-12-14-23(15-13-22)30-25(26,27)28/h5,7-16,18,29H,1,6,17H2,2-4H3/b18-16+/t24-/m1/s1

Standard InChI Key:  NJTJNVBGYFMCSE-KWYINTIXSA-N

Alternative Forms

1. Parent:

   

   ALA3780691

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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: 415.50

Molecular Weight (Monoisotopic): 415.2123

AlogP: 8.28

#Rotatable Bonds: 9

Polar Surface Area: 21.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.40

CX LogP: 8.80

CX LogD: 8.80

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.42

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