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8-bromo-2-methyl-2-(4-methylpentyl)chroman-6-sulfonamide ID: ALA3414688
Chembl Id: CHEMBL3414688
PubChem CID: 89943787
Max Phase: Preclinical
Molecular Formula: C16H24BrNO3S
Molecular Weight: 390.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)CCCC1(C)CCc2cc(S(N)(=O)=O)cc(Br)c2O1
Standard InChI: InChI=1S/C16H24BrNO3S/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: YACZRABAKIZYHW-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 390.34Molecular Weight (Monoisotopic): 389.0660AlogP: 4.01#Rotatable Bonds: 5Polar Surface Area: 69.39Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.87CX Basic pKa: ┄CX LogP: 4.52CX LogD: 4.51Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.83Np Likeness Score: 0.58
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 ]