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ID: ALA1347633
Max Phase: Preclinical
Molecular Formula: C10H13NO3
Molecular Weight: 195.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CNc1ccccc1O)C(=O)O
Standard InChI: InChI=1S/C10H13NO3/c1-7(10(13)14)6-11-8-4-2-3-5-9(8)12/h2-5,7,11-12H,6H2,1H3,(H,13,14)
Standard InChI Key: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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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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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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recA Protein RecA (2211 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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PGKC Phosphoglycerate kinase (480 Activities)
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tat Human immunodeficiency virus type 1 Tat protein (1183 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: 195.22 | Molecular Weight (Monoisotopic): 195.0895 | AlogP: 1.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.44 | CX Basic pKa: 6.17 | CX LogP: -0.13 | CX LogD: -1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: -0.06 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):