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ID: ALA1393497
Max Phase: Preclinical
Molecular Formula: C13H17Cl2NO2
Molecular Weight: 290.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C13H17Cl2NO2/c1-9(2)16-13(17)4-3-7-18-12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
Standard InChI Key: CFODOAVIOMAZJY-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Saccharomyces cerevisiae 19171 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
| 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: 290.19 | Molecular Weight (Monoisotopic): 289.0636 | AlogP: 3.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):