ID: ALA3774455
Chembl Id: CHEMBL3774455
PubChem CID: 71570123
Max Phase: Preclinical
Molecular Formula: C18H18N2O3
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)c1
Standard InChI: InChI=1S/C18H18N2O3/c1-20-7-6-16(18(20)22)17(21)14-8-13(10-19-11-14)12-4-3-5-15(9-12)23-2/h3-5,8-11,16H,6-7H2,1-2H3
Standard InChI Key: XUCGQILFZRWKBV-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: 310.35 | Molecular Weight (Monoisotopic): 310.1317 | AlogP: 2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.43 | CX Basic pKa: 3.37 | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.73 |
| 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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