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ID: ALA3212958
Max Phase: Preclinical
Molecular Formula: C14H13N3O3
Molecular Weight: 271.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)O/N=C(\C)c2cnccn2)cc1
Standard InChI: InChI=1S/C14H13N3O3/c1-10(13-9-15-7-8-16-13)17-20-14(18)11-3-5-12(19-2)6-4-11/h3-9H,1-2H3/b17-10+
Standard InChI Key: LJQSQFNRJNKCTF-LICLKQGHSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Geminin 128009 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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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: 271.28 | Molecular Weight (Monoisotopic): 271.0957 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):