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ID: ALA1548217
Max Phase: Preclinical
Molecular Formula: C22H16ClN3O3
Molecular Weight: 405.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)c1
Standard InChI: InChI=1S/C22H16ClN3O3/c1-28-17-6-4-5-16(13-17)24-21(27)18-7-2-3-8-19(18)22-25-20(26-29-22)14-9-11-15(23)12-10-14/h2-13H,1H3,(H,24,27)
Standard InChI Key: SCGOBCXUGXEJRA-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
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Thyroid stimulating hormone receptor 29986 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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Beta-glucocerebrosidase 14647 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 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
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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: 405.84 | Molecular Weight (Monoisotopic): 405.0880 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):