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ID: ALA2369355
Max Phase: Preclinical
Molecular Formula: C16H16N6
Molecular Weight: 292.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N/N=C/c1ccccc1)C(=N)N/N=C/c1ccccc1
Standard InChI: InChI=1S/C16H16N6/c17-15(21-19-11-13-7-3-1-4-8-13)16(18)22-20-12-14-9-5-2-6-10-14/h1-12H,(H2,17,21)(H2,18,22)/b19-11+,20-12+
Standard InChI Key: RUQLXPSGWIJJEC-AYKLPDECSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Breast cancer type 1 susceptibility protein 15908 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: 292.35 | Molecular Weight (Monoisotopic): 292.1436 | AlogP: 2.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.66 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.39 | Np Likeness Score: -0.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):