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ID: ALA2005764
Max Phase: Preclinical
Molecular Formula: C19H17N3O2
Molecular Weight: 319.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C19H17N3O2/c1-12-4-3-5-15-10-17(13(2)21-18(12)15)19(24)22-20-11-14-6-8-16(23)9-7-14/h3-11,23H,1-2H3,(H,22,24)/b20-11+
Standard InChI Key: ZFJWCRNCGGHRKC-RGVLZGJSSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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DNA polymerase beta 23632 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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HEK293 82097 Activities
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Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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)
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
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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: 319.36 | Molecular Weight (Monoisotopic): 319.1321 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: 3.88 | CX LogP: 3.46 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):