ID: ALA3774674
Chembl Id: CHEMBL3774674
PubChem CID: 71570121
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)c1
Standard InChI: InChI=1S/C18H18N2O2/c1-12-4-3-5-13(8-12)14-9-15(11-19-10-14)17(21)16-6-7-20(2)18(16)22/h3-5,8-11,16H,6-7H2,1-2H3
Standard InChI Key: QNCLOURKADZPQM-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: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 2.72 | #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: 3.38 | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -0.94 |
| 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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