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ID: ALA1425406
Max Phase: Preclinical
Molecular Formula: C19H16ClN3O3
Molecular Weight: 369.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1ccco1
Standard InChI: InChI=1S/C19H16ClN3O3/c20-13-5-3-6-14(11-13)22-19(25)23-17-9-2-1-8-16(17)18(24)21-12-15-7-4-10-26-15/h1-11H,12H2,(H,21,24)(H2,22,23,25)
Standard InChI Key: TZJAQSKIXSRKKW-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 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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Caspase-3 3632 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 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: 369.81 | Molecular Weight (Monoisotopic): 369.0880 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.08 | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):