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ID: ALA1589539
Max Phase: Preclinical
Molecular Formula: C17H13NO3
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(=O)c(/C=C(\O)c3ccccc3)nc2c1
Standard InChI: InChI=1S/C17H13NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-10,19H,1H3/b15-10-
Standard InChI Key: YJCWVVMSKZPPEW-GDNBJRDFSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 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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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 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: 279.30 | Molecular Weight (Monoisotopic): 279.0895 | AlogP: 3.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.22 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.57 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):