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ID: ALA1879823
Max Phase: Preclinical
Molecular Formula: C9H10O4
Molecular Weight: 182.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1=C(C(=O)O)C2CCC1C2
Standard InChI: InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)
Standard InChI Key: DVWBKCSKPCZFDE-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Associated Targets(non-human)
Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 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: 182.17 | Molecular Weight (Monoisotopic): 182.0579 | AlogP: 0.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.12 | CX Basic pKa: | CX LogP: 0.84 | CX LogD: -4.12 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.66 | Np Likeness Score: 0.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):