ID: ALA3775233
Chembl Id: CHEMBL3775233
PubChem CID: 71570281
Max Phase: Preclinical
Molecular Formula: C17H15N3O4
Molecular Weight: 325.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC(C(=O)c2cncc(-c3cccc([N+](=O)[O-])c3)c2)C1=O
Standard InChI: InChI=1S/C17H15N3O4/c1-19-6-5-15(17(19)22)16(21)13-7-12(9-18-10-13)11-3-2-4-14(8-11)20(23)24/h2-4,7-10,15H,5-6H2,1H3
Standard InChI Key: UWAKFJDWHCENEH-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: 325.32 | Molecular Weight (Monoisotopic): 325.1063 | AlogP: 2.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 3.35 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -1.12 |
| 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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