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ID: ALA1472489
Max Phase: Preclinical
Molecular Formula: C20H19N3O4
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C20H19N3O4/c1-13(24)21-14-8-10-15(11-9-14)22-18(25)7-4-12-23-19(26)16-5-2-3-6-17(16)20(23)27/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,21,24)(H,22,25)
Standard InChI Key: JAOFYOGMXDRJKZ-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
ATP-dependent molecular chaperone HSP82 2186 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: 365.39 | Molecular Weight (Monoisotopic): 365.1376 | AlogP: 2.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):