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ID: ALA1316155
Max Phase: Preclinical
Molecular Formula: C15H18N2O5
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(c2cccc(C)c2)C(=O)N(C(=O)OC)N1C(=O)OC
Standard InChI: InChI=1S/C15H18N2O5/c1-5-15(11-8-6-7-10(2)9-11)12(18)16(13(19)21-3)17(15)14(20)22-4/h6-9H,5H2,1-4H3/t15-/m1/s1
Standard InChI Key: HBHURSUORSLAHL-OAHLLOKOSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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FASN Tchem Fatty acid synthase (3390 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Abhd10 Mycophenolic acid acyl-glucuronide esterase, mitochondrial (11 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: 306.32 | Molecular Weight (Monoisotopic): 306.1216 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.15 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.22 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):