ID: ALA3794430
Chembl Id: CHEMBL3794430
PubChem CID: 127031799
Max Phase: Preclinical
Molecular Formula: C15H11NO2
Molecular Weight: 237.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(Cc2ccncc2)coc2ccccc12
Standard InChI: InChI=1S/C15H11NO2/c17-15-12(9-11-5-7-16-8-6-11)10-18-14-4-2-1-3-13(14)15/h1-8,10H,9H2
Standard InChI Key: CKGJGNLNAFKOLX-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: 237.26 | Molecular Weight (Monoisotopic): 237.0790 | AlogP: 2.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.04 | CX LogP: 2.43 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: 0.01 |
| 1. Gobbi S, Hu Q, Zimmer C, Engel M, Belluti F, Rampa A, Hartmann RW, Bisi A.. (2016) Exploiting the Chromone Scaffold for the Development of Inhibitors of Corticosteroid Biosynthesis., 59 (6): [PMID:26938274] [10.1021/acs.jmedchem.5b01609] |
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