ID: ALA195005
Chembl Id: CHEMBL195005
Cas Number: 159538-51-9
PubChem CID: 9843991
Max Phase: Preclinical
Molecular Formula: C19H33N2O2+
Molecular Weight: 321.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCC)cc1
Standard InChI: InChI=1S/C19H32N2O2/c1-5-7-13-20-18-11-9-17(10-12-18)19(22)23-16-15-21(3,4)14-8-6-2/h9-12H,5-8,13-16H2,1-4H3/p+1
Standard InChI Key: GVEZNLXUGOVBIY-UHFFFAOYSA-O
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 321.49 | Molecular Weight (Monoisotopic): 321.2537 | AlogP: 3.93 | #Rotatable Bonds: 11 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.47 | CX LogP: -0.05 | CX LogD: -0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.42 |
| 1. Strassmaier T, Uma R, Ghatpande AS, Bandyopadhyay T, Schaffer M, Witte J, McDougal PG, Brown RL, Karpen JW.. (2005) Modifications to the tetracaine scaffold produce cyclic nucleotide-gated channel blockers with widely varying efficacies., 48 (18): [PMID:16134947] [10.1021/jm0502485] |
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