ID: ALA1917652
Chembl Id: CHEMBL1917652
PubChem CID: 11257455
Max Phase: Preclinical
Molecular Formula: C21H39N4O2+
Molecular Weight: 379.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCNCCCN)cc1
Standard InChI: InChI=1S/C21H38N4O2/c1-4-5-15-24-20-10-8-19(9-11-20)21(26)27-18-17-25(2,3)16-7-14-23-13-6-12-22/h8-11,23H,4-7,12-18,22H2,1-3H3/p+1
Standard InChI Key: OTTSSUDDBLCSJS-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: 379.57 | Molecular Weight (Monoisotopic): 379.3068 | AlogP: 2.46 | #Rotatable Bonds: 15 |
| Polar Surface Area: 76.38 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.10 | CX LogP: -2.41 | CX LogD: -5.95 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.25 | Np Likeness Score: -0.24 |
| 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] |
| 2. Kirk SR, Andrade AL, Melich K, Jackson EP, Cuellar E, Karpen JW.. (2011) Halogen substituents on the aromatic moiety of the tetracaine scaffold improve potency of cyclic nucleotide-gated channel block., 21 (21): [PMID:21944857] [10.1016/j.bmcl.2011.08.092] |
Source(1):
