ID: ALA611746
Chembl Id: CHEMBL611746
PubChem CID: 11573328
Max Phase: Preclinical
Molecular Formula: C17H27N3O3
Molecular Weight: 321.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCCCNc1ccc(C(=O)OCCN(C)C)cc1
Standard InChI: InChI=1S/C17H27N3O3/c1-14(21)18-10-4-5-11-19-16-8-6-15(7-9-16)17(22)23-13-12-20(2)3/h6-9,19H,4-5,10-13H2,1-3H3,(H,18,21)
Standard InChI Key: IOQXZHQOQKKKFA-UHFFFAOYSA-N
| 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: 321.42 | Molecular Weight (Monoisotopic): 321.2052 | AlogP: 1.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.42 | CX LogP: 1.07 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.91 |
| 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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