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ID: ALA3104961
Max Phase: Preclinical
Molecular Formula: C17H25FO2
Molecular Weight: 280.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1F
Standard InChI: InChI=1S/C17H25FO2/c1-16(2,3)12-9-11(7-8-14(19)20)10-13(15(12)18)17(4,5)6/h9-10H,7-8H2,1-6H3,(H,19,20)
Standard InChI Key: XAOZUAPXTWNERM-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
AGS 1999 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
DNA 1199 Activities
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Serum albumin 1163 Activities
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Molecule Features
| Natural Product: Yes | 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: 280.38 | Molecular Weight (Monoisotopic): 280.1839 | AlogP: 4.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.84 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -0.02 |
References
| 1. Jaivel N, Uvarani C, Rajesh R, Velmurugan D, Marimuthu P.. (2014) Natural occurrence of organofluorine and other constituents from Streptomyces sp. TC1., 77 (1): [PMID:24387661] [10.1021/np400360h] |
Source
Source(1):