2,7,8-trimethyl-2-(4-methylpentyl)chroman-6-sulfonamide

ID: ALA3414686

Chembl Id: CHEMBL3414686

PubChem CID: 89943874

Max Phase: Preclinical

Molecular Formula: C18H29NO3S

Molecular Weight: 339.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(S(N)(=O)=O)cc2c(c1C)OC(C)(CCCC(C)C)CC2

Standard InChI:  InChI=1S/C18H29NO3S/c1-12(2)7-6-9-18(5)10-8-15-11-16(23(19,20)21)13(3)14(4)17(15)22-18/h11-12H,6-10H2,1-5H3,(H2,19,20,21)

Standard InChI Key:  BWIXYHYMTKUOAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3414686

   2,7,8-Trimethyl-2-(4-methylpentyl)-3,4-dihydrochromene-6-sulfonamide

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: 339.50

Molecular Weight (Monoisotopic): 339.1868

AlogP: 3.86

#Rotatable Bonds: 5

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.77

CX Basic pKa: ┄

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: 0.79

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