ID: ALA3337751
Chembl Id: CHEMBL3337751
PubChem CID: 82277861
Max Phase: Preclinical
Molecular Formula: C12H12O3
Molecular Weight: 204.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1Cc2cc(OC)c(OC)cc2C1=O
Standard InChI: InChI=1S/C12H12O3/c1-7-4-8-5-10(14-2)11(15-3)6-9(8)12(7)13/h5-6H,1,4H2,2-3H3
Standard InChI Key: SLNLRHKRMUPBNF-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: 204.22 | Molecular Weight (Monoisotopic): 204.0786 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: 0.71 |
| 1. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD.. (2014) Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases., 24 (22): [PMID:25293447] [10.1016/j.bmcl.2014.09.047] |
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