ID: ALA201076
Chembl Id: CHEMBL201076
PubChem CID: 135407396
Max Phase: Preclinical
Molecular Formula: C12H16N2O
Molecular Weight: 204.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCCCNC1=Nc2ccccc2CC1
Standard InChI: InChI=1S/C12H16N2O/c15-9-3-8-13-12-7-6-10-4-1-2-5-11(10)14-12/h1-2,4-5,15H,3,6-9H2,(H,13,14)
Standard InChI Key: UYEBOGZNRNYEJV-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: 204.27 | Molecular Weight (Monoisotopic): 204.1263 | AlogP: 1.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.62 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.57 | CX LogP: 1.04 | CX LogD: -0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -0.12 |
| 1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P.. (2006) Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines., 49 (1): [PMID:16392808] [10.1021/jm050018q] |
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