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ID: ALA1554052
Max Phase: Preclinical
Molecular Formula: C15H17NO2
Molecular Weight: 243.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21
Standard InChI: InChI=1S/C15H17NO2/c1-8-6-7-9(2)13-12(8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
Standard InChI Key: UFDYDBRQKBXJOW-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock 70 kDa protein 1 164 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Heat shock cognate 71 kDa protein 193 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: Yes | 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: 243.31 | Molecular Weight (Monoisotopic): 243.1259 | AlogP: 2.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.79 | CX Basic pKa: 2.81 | CX LogP: 2.55 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 0.43 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):