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ID: ALA2068747
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+](C)(C(=O)[O-])/C(=C\c1ccccc1)c1ccnc2ccccc12
Standard InChI: InChI=1S/C21H20N2O2/c1-3-23(2,21(24)25)20(15-16-9-5-4-6-10-16)18-13-14-22-19-12-8-7-11-17(18)19/h4-15H,3H2,1-2H3/b20-15-
Standard InChI Key: PAHMLZMAVZTRDG-HKWRFOASSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.02 | Molecular Species: ACID | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.37 | CX Basic pKa: 3.93 | CX LogP: -0.16 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -0.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):