ID: ALA334002
Chembl Id: CHEMBL334002
PubChem CID: 44345572
Max Phase: Preclinical
Molecular Formula: C13H14N2
Molecular Weight: 198.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(Cn2cncc2C2CC2)cc1
Standard InChI: InChI=1S/C13H14N2/c1-2-4-11(5-3-1)9-15-10-14-8-13(15)12-6-7-12/h1-5,8,10,12H,6-7,9H2
Standard InChI Key: CLOMRRFEJDGMBE-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: 198.27 | Molecular Weight (Monoisotopic): 198.1157 | AlogP: 2.81 | #Rotatable Bonds: 3 |
| 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: 6.81 | CX LogP: 2.43 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -0.94 |
| 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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