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ID: ALA1581585
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O3
Molecular Weight: 355.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1C
Standard InChI: InChI=1S/C18H14ClN3O3/c1-11-3-6-14(19)10-17(11)21-12(2)20-16(18(21)23)9-13-4-7-15(8-5-13)22(24)25/h3-10H,1-2H3/b16-9-
Standard InChI Key: YUAJOQUFVQQNNI-SXGWCWSVSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 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: 355.78 | Molecular Weight (Monoisotopic): 355.0724 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):