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ID: ALA1481885
Max Phase: Preclinical
Molecular Formula: C13H15ClN2O2
Molecular Weight: 266.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCCNC1=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C13H15ClN2O2/c14-10-6-4-9(5-7-10)12(17)16-11-3-1-2-8-15-13(11)18/h4-7,11H,1-3,8H2,(H,15,18)(H,16,17)
Standard InChI Key: GXOVVNALDZHXRV-UHFFFAOYSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
Associated Targets(non-human)
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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ATP-dependent Clp protease proteolytic subunit 20705 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: 266.73 | Molecular Weight (Monoisotopic): 266.0822 | AlogP: 1.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):