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ID: ALA2145314
Max Phase: Preclinical
Molecular Formula: C21H19F3N2O3
Molecular Weight: 404.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2c1=O
Standard InChI: InChI=1S/C21H19F3N2O3/c1-2-11-26-12-10-16-17(20(26)28)4-3-5-18(16)29-13-19(27)25-15-8-6-14(7-9-15)21(22,23)24/h3-10,12H,2,11,13H2,1H3,(H,25,27)
Standard InChI Key: RRPMXUPHUMOYAM-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 404.39 | Molecular Weight (Monoisotopic): 404.1348 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):