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ID: ALA1576426
Max Phase: Preclinical
Molecular Formula: C12H14O4
Molecular Weight: 222.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)CCC(=O)O)c(C)c1
Standard InChI: InChI=1S/C12H14O4/c1-8-7-9(16-2)3-4-10(8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
Standard InChI Key: OGCYNHAUTSYTNA-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Biliverdin-producing heme oxygenase 120 Activities
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Heme oxygenase 252 Activities
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Pseudomonas aeruginosa 123386 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: 222.24 | Molecular Weight (Monoisotopic): 222.0892 | AlogP: 2.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.79 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -0.30 |
References
| 1. PubChem BioAssay data set, |
| 2. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, |
Source
Source(2):