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ID: ALA2139030
Max Phase: Preclinical
Molecular Formula: C20H17ClFN3O2
Molecular Weight: 385.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CC(c3nnc(Cc4ccc(F)cc4Cl)o3)CC2=O)cc1
Standard InChI: InChI=1S/C20H17ClFN3O2/c1-12-2-6-16(7-3-12)25-11-14(9-19(25)26)20-24-23-18(27-20)8-13-4-5-15(22)10-17(13)21/h2-7,10,14H,8-9,11H2,1H3
Standard InChI Key: RSAHQGILXZTAHB-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 385.83 | Molecular Weight (Monoisotopic): 385.0993 | AlogP: 4.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -2.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):