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ID: ALA1415985
Max Phase: Preclinical
Molecular Formula: C20H17F3N2O6
Molecular Weight: 438.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
Standard InChI: InChI=1S/C20H17F3N2O6/c21-20(22,23)13-9-15(26)31-14-8-11(4-5-12(13)14)30-16(27)10-25-17(28)19(24-18(25)29)6-2-1-3-7-19/h4-5,8-9H,1-3,6-7,10H2,(H,24,29)
Standard InChI Key: DDLBKBMVMRXEPM-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Toll-like receptor 9 943 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Protein Rev 94 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Beta-lactamase AmpC 62480 Activities
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Female germline-specific tumor suppressor gld-1 77 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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CHO 4503 Activities
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Beta Lactamase 819 Activities
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T-complex protein 1 subunit beta 5007 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: 438.36 | Molecular Weight (Monoisotopic): 438.1039 | AlogP: 2.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.82 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):