ID: ALA3414671

Max Phase: Preclinical

Molecular Formula: C19H30O2

Molecular Weight: 290.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c(C)c1C)OC(C)(CCCC(C)C)CC2

Standard InChI:  InChI=1S/C19H30O2/c1-13(2)8-7-10-19(5)11-9-16-12-17(20-6)14(3)15(4)18(16)21-19/h12-13H,7-11H2,1-6H3

Standard InChI Key:  PDUMRKCRCFRTLJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 290.45

Molecular Weight (Monoisotopic): 290.2246

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: 1.64

References

1. Yan R, Chuang HC, Kapuriya N, Chou CC, Lai PT, Chang HW, Yang CN, Kulp SK, Chen CS..  (2015)  Exploitation of the ability of γ-tocopherol to facilitate membrane co-localization of Akt and PHLPP1 to develop PHLPP1-targeted Akt inhibitors.,  58  (5): [PMID:25689347] [10.1021/jm501751b]

Source

Source(1):

• Scientific Literature