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ID: ALA2259807
Max Phase: Preclinical
Molecular Formula: C12H9NOS
Molecular Weight: 215.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc3ccccc3o2)s1
Standard InChI: InChI=1S/C12H9NOS/c1-8-6-7-11(15-8)12-13-9-4-2-3-5-10(9)14-12/h2-7H,1H3
Standard InChI Key: IBWIRRWULCBTFC-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: 215.28 | Molecular Weight (Monoisotopic): 215.0405 | AlogP: 3.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.62 | Np Likeness Score: -1.88 |
References
| 1. Kumar R, Nair RR, Dhiman SS, Sharma J, Prakash O. (2010) Iodine (III)-mediated synthesis of some 2-aryl/hetarylbenzoxazoles as antibacterial/antifungal agents, 19 (6): [10.1007/s00044-009-9211-y] |
