ID: ALA611483
Chembl Id: CHEMBL611483
PubChem CID: 11492861
Max Phase: Preclinical
Molecular Formula: C15H25N3O2
Molecular Weight: 279.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOC(=O)c1ccc(NCCCCN)cc1
Standard InChI: InChI=1S/C15H25N3O2/c1-18(2)11-12-20-15(19)13-5-7-14(8-6-13)17-10-4-3-9-16/h5-8,17H,3-4,9-12,16H2,1-2H3
Standard InChI Key: WEECLERHMCOUQT-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: 279.38 | Molecular Weight (Monoisotopic): 279.1947 | AlogP: 1.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.59 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.21 | CX LogP: 1.25 | CX LogD: -2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -0.72 |
| 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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