ID: ALA116766
Chembl Id: CHEMBL116766
PubChem CID: 44345498
Max Phase: Preclinical
Molecular Formula: C7H10N2
Molecular Weight: 122.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cn(CC2CC2)cn1
Standard InChI: InChI=1S/C7H10N2/c1-2-7(1)5-9-4-3-8-6-9/h3-4,6-7H,1-2,5H2
Standard InChI Key: BSRRKSSFRABLLB-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: 122.17 | Molecular Weight (Monoisotopic): 122.0844 | AlogP: 1.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.53 | CX LogP: 0.86 | CX LogD: 0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.58 | Np Likeness Score: -1.72 |
| 1. Verras A, Kuntz ID, Ortiz de Montellano PR.. (2004) Computer-assisted design of selective imidazole inhibitors for cytochrome p450 enzymes., 47 (14): [PMID:15214784] [10.1021/jm030608t] |
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