ID: ALA2259699
Chembl Id: CHEMBL2259699
Cas Number: 14002-91-6
PubChem CID: 604760
Max Phase: Preclinical
Molecular Formula: C12H12O2
Molecular Weight: 188.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2c(C)cc(=O)oc2c1
Standard InChI: InChI=1S/C12H12O2/c1-7-4-8(2)12-9(3)6-11(13)14-10(12)5-7/h4-6H,1-3H3
Standard InChI Key: PUBIEFXQKSKEBE-UHFFFAOYSA-N
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| 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 |
| 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: 188.23 | Molecular Weight (Monoisotopic): 188.0837 | AlogP: 2.72 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 30.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.59 | Np Likeness Score: 0.01 |
| 1. Gupta S, Arora K, Tiwari V, Katiyar D, Tripathi R, Srivastava AK, Walter RD. (2004) INHIBITORS OF FILARIAL GAMMA-GLUTAMYL CYCLE ENZYMES AS POSSIBLE MACROFILARICIDAL AGENTS, 13 (8): [10.1007/s00044-004-0112-9] |
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