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6-Methyl-6H-1-oxa-6-aza-cyclopenta[c]fluorene-2-carboxylic acid ethyl ester
ID: ALA431939
Chembl Id: CHEMBL431939
PubChem CID: 10661385
Max Phase: Preclinical
Molecular Formula: C18H15NO3
Molecular Weight: 293.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)c1cc2ccc3c(c4ccccc4n3C)c2o1
Standard InChI: InChI=1S/C18H15NO3/c1-3-21-18(20)15-10-11-8-9-14-16(17(11)22-15)12-6-4-5-7-13(12)19(14)2/h4-10H,3H2,1-2H3
Standard InChI Key: XBBTXGXDXBAMBX-UHFFFAOYSA-N
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 293.32 | Molecular Weight (Monoisotopic): 293.1052 | AlogP: 4.25 | #Rotatable Bonds: 2 |
Polar Surface Area: 44.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.75 | CX LogD: 3.75 |
Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -0.44 |
References
1. Ostrovidov S, Franck P, Joseph D, Martarello L, Kirsch G, Belleville F, Nabet P, Dousset B.. (2000) Screening of new antioxidant molecules using flow cytometry., 43 (9): [PMID:10794693] [10.1021/jm991019j] |