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ID: ALA1898479
Max Phase: Preclinical
Molecular Formula: C19H24N6O
Molecular Weight: 352.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
Standard InChI: InChI=1S/C19H24N6O/c26-16-7-5-6-15(12-16)14-20-23-17-13-18(24-8-1-2-9-24)22-19(21-17)25-10-3-4-11-25/h5-7,12-14,26H,1-4,8-11H2,(H,21,22,23)/b20-14+
Standard InChI Key: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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Microtubule-associated protein tau 95507 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Sentrin-specific protease 8 1687 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Apoptotic protease-activating factor 1 1188 Activities
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Chromobox protein homolog 1 92434 Activities
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Caspase-3 3632 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 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 |
|---|
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: 352.44 | Molecular Weight (Monoisotopic): 352.2012 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 5.06 | CX LogP: 4.47 | CX LogD: 4.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):