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ID: ALA3187074
Max Phase: Preclinical
Molecular Formula: C23H17ClN4O5
Molecular Weight: 464.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H17ClN4O5/c24-15-6-8-16(9-7-15)25-20(29)13-28-21(30)19(26-23(28)33)12-18-5-2-10-27(18)17-4-1-3-14(11-17)22(31)32/h1-12H,13H2,(H,25,29)(H,26,33)(H,31,32)/b19-12-
Standard InChI Key: LPIQIOIXZDNEHN-UNOMPAQXSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 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: 464.87 | Molecular Weight (Monoisotopic): 464.0887 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.74 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: -0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):