ID: ALA2391825
Chembl Id: CHEMBL2391825
PubChem CID: 73350513
Max Phase: Preclinical
Molecular Formula: C33H38F6N4O5
Molecular Weight: 440.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C29H34N4.2C2HF3O2.H2O/c1-23-13-17-30-26-15-21-32(28-11-5-3-9-24(26)28)19-7-2-8-20-33-22-16-27(31-18-14-23)25-10-4-6-12-29(25)33;2*3-2(4,5)1(6)7;/h3-6,9-12,15-16,21-23H,2,7-8,13-14,17-20H2,1H3;2*(H,6,7);1H2/b30-26+,31-27+;;;
Standard InChI Key: ATXBIUHBXIDBDL-OGBNUJIUSA-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: 440.64 | Molecular Weight (Monoisotopic): 440.2929 | AlogP: 5.69 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 31.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -3.40 | CX LogD: -3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: 0.21 |
| 1. Yang D, Arifhodzic L, Ganellin CR, Jenkinson DH.. (2013) Further studies on bis-charged tetraazacyclophanes as potent inhibitors of small conductance Ca(2+)-activated K+ channels., 63 [PMID:23685886] [10.1016/j.ejmech.2013.02.029] |
Source(1):
