| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577292
Max Phase: Preclinical
Molecular Formula: C18H27ClN4O2
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCN(CC)c1ccc2cc(C(=N)N)c(=O)oc2c1.Cl
Standard InChI: InChI=1S/C18H26N4O2.ClH/c1-4-21(5-2)9-10-22(6-3)14-8-7-13-11-15(17(19)20)18(23)24-16(13)12-14;/h7-8,11-12H,4-6,9-10H2,1-3H3,(H3,19,20);1H
Standard InChI Key: YFRICIADHZUKMP-UHFFFAOYSA-N
Associated Targets(Human)
Amiloride-sensitive cation channel 2, neuronal 57 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.43 | Molecular Weight (Monoisotopic): 330.2056 | AlogP: 2.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.56 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.48 | CX LogP: 1.83 | CX LogD: -1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.68 |
References
| 1. Buta A, Maximyuk O, Kovalskyy D, Sukach V, Vovk M, Ievglevskyi O, Isaeva E, Isaev D, Savotchenko A, Krishtal O.. (2015) Novel Potent Orthosteric Antagonist of ASIC1a Prevents NMDAR-Dependent LTP Induction., 58 (11): [PMID:25974655] [10.1021/jm5017329] |
Source
Source(1):