ID: ALA501662
Chembl Id: CHEMBL501662
PubChem CID: 475767
Max Phase: Preclinical
Molecular Formula: C12H14O5
Molecular Weight: 238.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCOc1ccc(C(=O)O)cc1)C(=O)O
Standard InChI: InChI=1S/C12H14O5/c1-8(11(13)14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
Standard InChI Key: NXKQNSVRERFPAM-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 238.24 | Molecular Weight (Monoisotopic): 238.0841 | AlogP: 1.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.78 | CX Basic pKa: ┄ | CX LogP: 2.02 | CX LogD: -4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.16 |
| 1. Soman AG, Gloer JB, Koster B, Malloch D.. (1999) Sporovexins A-C and a new preussomerin analog: antibacterial and antifungal metabolites from the coprophilous fungus Sporormiella vexans., 62 (4): [PMID:10217738] [10.1021/np980563c] |
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