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ID: ALA3213627
Max Phase: Preclinical
Molecular Formula: C13H13N3O
Molecular Weight: 227.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)/C=N/C(=O)/C(C#N)=C/c1ccccc1
Standard InChI: InChI=1S/C13H13N3O/c1-16(2)10-15-13(17)12(9-14)8-11-6-4-3-5-7-11/h3-8,10H,1-2H3/b12-8+,15-10+
Standard InChI Key: YUZSKQGHJIYDRW-AMHPPWGGSA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 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: 227.27 | Molecular Weight (Monoisotopic): 227.1059 | AlogP: 1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.20 | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.34 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):