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ID: ALA1717300
Max Phase: Preclinical
Molecular Formula: C10H9ClN2O
Molecular Weight: 208.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)c2ncccc2c1Cl
Standard InChI: InChI=1S/C10H9ClN2O/c1-14-8-5-7(12)10-6(9(8)11)3-2-4-13-10/h2-5H,12H2,1H3
Standard InChI Key: GPRLNQZKYHNBCL-UHFFFAOYSA-N
Associated Targets(Human)
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: 208.65 | Molecular Weight (Monoisotopic): 208.0403 | AlogP: 2.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.55 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.73 | Np Likeness Score: -0.44 |
References
| 1. PubChem BioAssay data set, |
