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ID: ALA3184370
Max Phase: Preclinical
Molecular Formula: C13H13N3O2
Molecular Weight: 243.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1NCc2[nH]cnc2C1c1ccccc1
Standard InChI: InChI=1S/C13H13N3O2/c17-13(18)12-10(8-4-2-1-3-5-8)11-9(6-14-12)15-7-16-11/h1-5,7,10,12,14H,6H2,(H,15,16)(H,17,18)
Standard InChI Key: DRTXKNCPMBPOMZ-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Bloom syndrome protein 4248 Activities
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DNA polymerase iota 116820 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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: 243.27 | Molecular Weight (Monoisotopic): 243.1008 | AlogP: 1.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.01 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.52 | CX Basic pKa: 8.50 | CX LogP: -1.70 | CX LogD: -1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):