ID: ALA3775064
Chembl Id: CHEMBL3775064
PubChem CID: 71570429
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC(C(=O)c2cncc(-c3cccc(O)c3)c2)C1=O
Standard InChI: InChI=1S/C17H16N2O3/c1-19-6-5-15(17(19)22)16(21)13-7-12(9-18-10-13)11-3-2-4-14(20)8-11/h2-4,7-10,15,20H,5-6H2,1H3
Standard InChI Key: BNINGMUVJUWNSV-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 2.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: 3.37 | CX LogP: 1.26 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.34 |
| 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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