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

ID: ALA3414671

Chembl Id: CHEMBL3414671

PubChem CID: 118732781

Max Phase: Preclinical

Molecular Formula: C19H30O2

Molecular Weight: 290.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

    ALA3414671

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Associated Targets(Human)

LNCaP (8286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PrEC (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 290.45Molecular Weight (Monoisotopic): 290.2246AlogP: 5.22#Rotatable Bonds: 5
Polar Surface Area: 18.46Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.01CX LogD: 6.01
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.74Np 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