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ID: ALA1610438
Max Phase: Preclinical
Molecular Formula: C19H21N3O4
Molecular Weight: 355.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
Standard InChI: InChI=1S/C19H21N3O4/c1-2-17(23)20-15-7-5-14(6-8-15)18(24)21-9-11-22(12-10-21)19(25)16-4-3-13-26-16/h3-8,13H,2,9-12H2,1H3,(H,20,23)
Standard InChI Key: HIUXVEDHLDBPNU-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Calpain 2 1172 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: 355.39 | Molecular Weight (Monoisotopic): 355.1532 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.91 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):