(S,E)-N-(4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)phenyl)-2,4,6-trifluoroaniline

ID: ALA3780347

Chembl Id: CHEMBL3780347

PubChem CID: 127030173

Max Phase: Preclinical

Molecular Formula: C24H26F3N

Molecular Weight: 385.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(Nc2c(F)cc(F)cc2F)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C24H26F3N/c1-5-24(4,13-6-7-17(2)3)14-12-18-8-10-20(11-9-18)28-23-21(26)15-19(25)16-22(23)27/h5,7-12,14-16,28H,1,6,13H2,2-4H3/b14-12+/t24-/m1/s1

Standard InChI Key:  HHDFNJDPFGHUQQ-SWDTZWKESA-N

Alternative Forms

1. Parent:

   

   ALA3780347

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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: 385.47

Molecular Weight (Monoisotopic): 385.2017

AlogP: 7.80

#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:

CX LogP: 7.80

CX LogD: 7.80

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: 0.39

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