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ID: ALA2138095
Max Phase: Preclinical
Molecular Formula: C20H24FNO4
Molecular Weight: 361.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCC(=O)NCCc2ccc(F)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H24FNO4/c1-24-17-12-15(13-18(25-2)20(17)26-3)6-9-19(23)22-11-10-14-4-7-16(21)8-5-14/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,22,23)
Standard InChI Key: JFQCGDCJEMSUQW-UHFFFAOYSA-N
Associated Targets(Human)
Werner syndrome ATP-dependent helicase 8824 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 361.41 | Molecular Weight (Monoisotopic): 361.1689 | AlogP: 3.14 | #Rotatable Bonds: 9 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -0.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):