ID: ALA3775002
Chembl Id: CHEMBL3775002
PubChem CID: 71570279
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC(C(=O)c2cncc(-c3ccccc3)c2)C1=O
Standard InChI: InChI=1S/C17H16N2O2/c1-19-8-7-15(17(19)21)16(20)14-9-13(10-18-11-14)12-5-3-2-4-6-12/h2-6,9-11,15H,7-8H2,1H3
Standard InChI Key: DWHLCHWYUJANHW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 3.39 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.71 |
| 1. Gandhi PT, Athmaram TN, Arunkumar GR.. (2016) Novel nicotine analogues with potential anti-mycobacterial activity., 24 (8): [PMID:26951892] [10.1016/j.bmc.2016.02.035] |
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