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ID: ALA1570803
Max Phase: Preclinical
Molecular Formula: C18H21NO4
Molecular Weight: 315.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
Standard InChI: InChI=1S/C18H21NO4/c1-2-3-9-23-18(22)11-7-8-15-14(10-11)12-5-4-6-13(12)16(19-15)17(20)21/h4-5,7-8,10,12-13,16,19H,2-3,6,9H2,1H3,(H,20,21)
Standard InChI Key: VDXRBMQGNOBXBK-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock 70 kDa protein 1 164 Activities
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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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 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: 315.37 | Molecular Weight (Monoisotopic): 315.1471 | AlogP: 3.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.60 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: 0.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):