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ID: ALA1603658
Max Phase: Preclinical
Molecular Formula: C19H24N2O3
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(C(=O)NC2CCCCCCC2)c(O)c2ccccc21
Standard InChI: InChI=1S/C19H24N2O3/c1-21-15-12-8-7-11-14(15)17(22)16(19(21)24)18(23)20-13-9-5-3-2-4-6-10-13/h7-8,11-13,22H,2-6,9-10H2,1H3,(H,20,23)
Standard InChI Key: ATOBZIKJNPMPRM-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Ras-related protein Rab-9A 22488 Activities
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H4 3266 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Niemann-Pick C1 protein 18985 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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DNA polymerase iota 116820 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Anthrax lethal factor 7585 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: 328.41 | Molecular Weight (Monoisotopic): 328.1787 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.33 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.81 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):