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ID: ALA2006386
Max Phase: Preclinical
Molecular Formula: C24H20N4O2
Molecular Weight: 396.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C24H20N4O2/c1-2-30-19-11-9-18(10-12-19)23-14-21(20-7-3-4-8-22(20)27-23)24(29)28-26-16-17-6-5-13-25-15-17/h3-16H,2H2,1H3,(H,28,29)/b26-16+
Standard InChI Key: YSAVCTDQQYTICC-WGOQTCKBSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Fibroblast growth factor 22 464 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 396.45 | Molecular Weight (Monoisotopic): 396.1586 | AlogP: 4.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.03 | CX Basic pKa: 4.38 | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):