ID: ALA3559600
Chembl Id: CHEMBL3559600
PubChem CID: 44403782
Max Phase: Preclinical
Molecular Formula: C18H32N3O2+
Molecular Weight: 322.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCN)cc1
Standard InChI: InChI=1S/C18H31N3O2/c1-4-5-12-20-17-9-7-16(8-10-17)18(22)23-15-14-21(2,3)13-6-11-19/h7-10H,4-6,11-15,19H2,1-3H3/p+1
Standard InChI Key: QXDCQICQQSQQFK-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: 322.47 | Molecular Weight (Monoisotopic): 322.2489 | AlogP: 2.48 | #Rotatable Bonds: 11 |
| Polar Surface Area: 64.35 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.02 | CX LogP: -2.11 | CX LogD: -4.58 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -0.32 |
| 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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