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ID: ALA3414688
Max Phase: Preclinical
Molecular Formula: C16H24BrNO3S
Molecular Weight: 390.34
Molecule Type: Small molecule
Associated Items:
Representations
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)
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
LNCaP (8286 Activities)
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PrEC (20 Activities)
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PHLPP1 Tchem PH domain leucine-rich repeat-containing protein phosphatase 1 (30 Activities)
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PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)
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ILK Tchem Serine/threonine-protein kinase ILK-1 (603 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.34 | Molecular Weight (Monoisotopic): 389.0660 | AlogP: 4.01 | #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: 9.87 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np 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] |
Source
Source(1):