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ID: ALA3209676
Max Phase: Preclinical
Molecular Formula: C17H14N6O
Molecular Weight: 318.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2nnc(N/N=C/c3ccc(O)cc3)nc21
Standard InChI: InChI=1S/C17H14N6O/c1-23-14-5-3-2-4-13(14)15-16(23)19-17(22-20-15)21-18-10-11-6-8-12(24)9-7-11/h2-10,24H,1H3,(H,19,21,22)/b18-10+
Standard InChI Key: JTFLEMXVNYBZEM-VCHYOVAHSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Ataxin-2 54410 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: 318.34 | Molecular Weight (Monoisotopic): 318.1229 | AlogP: 2.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 4.40 | CX LogP: 3.37 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):