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ID: ALA3199294
Max Phase: Preclinical
Molecular Formula: C14H13N3O2
Molecular Weight: 255.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=N/NC(=O)c1ccccn1)=C\c1ccco1
Standard InChI: InChI=1S/C14H13N3O2/c1-11(9-12-5-4-8-19-12)10-16-17-14(18)13-6-2-3-7-15-13/h2-10H,1H3,(H,17,18)/b11-9+,16-10+
Standard InChI Key: DICKKFXXKYOMKP-VZNDOJKJSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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Pyruvate kinase 6726 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 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: 255.28 | Molecular Weight (Monoisotopic): 255.1008 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 1.82 | CX LogP: 1.88 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):