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ID: ALA1971785
Max Phase: Preclinical
Molecular Formula: C11H9NO3
Molecular Weight: 203.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(=O)oc(=O)c1-c1ccccc1
Standard InChI: InChI=1S/C11H9NO3/c1-7-9(8-5-3-2-4-6-8)10(13)15-11(14)12-7/h2-6H,1H3,(H,12,14)
Standard InChI Key: BIYJECFCAQGGQH-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
c-Jun N-terminal kinase 1 5038 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Dual specificity protein kinase CLK4 4053 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: 203.20 | Molecular Weight (Monoisotopic): 203.0582 | AlogP: 1.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.07 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: -0.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):