ID: ALA14231
Chembl Id: CHEMBL14231
PubChem CID: 44269163
Max Phase: Preclinical
Molecular Formula: C11H11N3O2
Molecular Weight: 217.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc([N+](=O)[O-])ccc1Cn1ccnc1
Standard InChI: InChI=1S/C11H11N3O2/c1-9-6-11(14(15)16)3-2-10(9)7-13-5-4-12-8-13/h2-6,8H,7H2,1H3
Standard InChI Key: SDWXRYIAMVYSNC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 217.23 | Molecular Weight (Monoisotopic): 217.0851 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.46 | CX LogP: 2.26 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -2.17 |
| 1. James MO, Sloan KB.. (1985) Structural features of imidazole derivatives that enhance styrene oxide hydrolase activity in rat hepatic microsomes., 28 (8): [PMID:4020834] [10.1021/jm00146a028] |
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