ID: ALA3414687

Max Phase: Preclinical

Molecular Formula: C16H24FNO3S

Molecular Weight: 329.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCCC1(C)CCc2cc(S(N)(=O)=O)cc(F)c2O1

Standard InChI:  InChI=1S/C16H24FNO3S/c1-11(2)5-4-7-16(3)8-6-12-9-13(22(18,19)20)10-14(17)15(12)21-16/h9-11H,4-8H2,1-3H3,(H2,18,19,20)

Standard InChI Key:  VAABPOYECRMLLP-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: 329.44

Molecular Weight (Monoisotopic): 329.1461

AlogP: 3.38

#Rotatable Bonds: 5

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: 0.34

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