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ID: ALA2235939
Max Phase: Preclinical
Molecular Formula: C12H12ClNO2
Molecular Weight: 237.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCn1c(=O)oc2ccc(Cl)cc21
Standard InChI: InChI=1S/C12H12ClNO2/c1-8(2)5-6-14-10-7-9(13)3-4-11(10)16-12(14)15/h3-5,7H,6H2,1-2H3
Standard InChI Key: JJXBLXMCFQISOG-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 237.69 | Molecular Weight (Monoisotopic): 237.0557 | AlogP: 3.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.14 | 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: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.70 |
References
| 1. Murty MSR, Ram KR, Rao RV, Yadav JS, Murty USN, Pranay Kumar K. (2011) CsFCelite catalyzed facile N-alkylation of 2(3H)-benzoxazolones and antimicrobial properties of 2-substituted benzoxazole and 3-substituted-2(3H)-benzoxazolone derivatives, 20 (5): [10.1007/s00044-010-9367-5] |
