| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2057965
Max Phase: Preclinical
Molecular Formula: C17H18F3NO3S
Molecular Weight: 373.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C1=O
Standard InChI: InChI=1S/C17H18F3NO3S/c1-3-10(4-2)9-21-15(23)14(25-16(21)24)8-11-5-6-13(22)12(7-11)17(18,19)20/h5-8,10,22H,3-4,9H2,1-2H3/b14-8-
Standard InChI Key: KQXTUMIUQMDJET-ZSOIEALJSA-N
Associated Targets(Human)
LNCaP 8286 Activities
Glucose transporter 14755 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Solute carrier family 2, facilitated glucose transporter member 3 465 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Solute carrier family 2, facilitated glucose transporter member 4 396 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Solute carrier family 2, facilitated glucose transporter member 9 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 373.40 | Molecular Weight (Monoisotopic): 373.0959 | AlogP: 4.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.71 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.95 |
References
| 1. Wang D, Chu PC, Yang CN, Yan R, Chuang YC, Kulp SK, Chen CS.. (2012) Development of a novel class of glucose transporter inhibitors., 55 (8): [PMID:22468970] [10.1021/jm300015m] |
Source
Source(1):