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ID: ALA3208864
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O2
Molecular Weight: 357.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H20ClN3O2/c1-14(11-15-5-3-2-4-6-15)22-23-19(25)13-21-18(24)12-16-7-9-17(20)10-8-16/h2-10H,11-13H2,1H3,(H,21,24)(H,23,25)/b22-14+
Standard InChI Key: DULIIBINJJDACZ-HYARGMPZSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
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Ferritin light chain 43324 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
| 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: 357.84 | Molecular Weight (Monoisotopic): 357.1244 | AlogP: 2.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 1.67 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):