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ID: ALA1725771
Max Phase: Preclinical
Molecular Formula: C17H18N2O2
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
Standard InChI: InChI=1S/C17H18N2O2/c1-10(2)8-9-19-16(20)12-5-3-4-11-14(18)7-6-13(15(11)12)17(19)21/h3-7,10H,8-9,18H2,1-2H3
Standard InChI Key: RFIVTCCOIOUDON-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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IDE Tchem Insulin-degrading enzyme (806 Activities)
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NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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TLR9 Tclin Toll-like receptor 9 (943 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
TIM10 Mitochondrial import inner membrane translocase subunit TIM10 (1435 Activities)
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Salmon testes DNA (254 Activities)
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ORF 73 (309 Activities)
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TIM23 Mitochondrial import inner membrane translocase subunit TIM23 (781 Activities)
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glf UDP-galactopyranose mutase (153 Activities)
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CHO (4503 Activities)
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bla(tem-2) Beta Lactamase (819 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: 282.34 | Molecular Weight (Monoisotopic): 282.1368 | AlogP: 3.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.62 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -0.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):