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ID: ALA3196091
Max Phase: Preclinical
Molecular Formula: C15H17N5O3
Molecular Weight: 315.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1ncc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C
Standard InChI: InChI=1S/C15H17N5O3/c1-3-19-11(2)13(10-17-19)9-16-18-15(21)8-12-4-6-14(7-5-12)20(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,18,21)/b16-9-
Standard InChI Key: DDYBEBHEMNAVGT-SXGWCWSVSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Mothers against decapentaplegic homolog 3 68039 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 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: 315.33 | Molecular Weight (Monoisotopic): 315.1331 | AlogP: 1.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 2.13 | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -2.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):