ID: ALA262591
Chembl Id: CHEMBL262591
PubChem CID: 54734085
Max Phase: Preclinical
Molecular Formula: C12H11NO3
Molecular Weight: 217.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cc(O)ccn1Cc1ccc(O)cc1
Standard InChI: InChI=1S/C12H11NO3/c14-10-3-1-9(2-4-10)8-13-6-5-11(15)7-12(13)16/h1-7,14-15H,8H2
Standard InChI Key: YKCLTQWPDQIONW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 217.22 | Molecular Weight (Monoisotopic): 217.0739 | AlogP: 1.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.44 | CX Basic pKa: ┄ | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.45 |
| 1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP.. (2008) Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase., 18 (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004] |
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