| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577293
Max Phase: Preclinical
Molecular Formula: C24H22ClN3O2
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O
Standard InChI: InChI=1S/C24H21N3O2.ClH/c25-23(26)21-13-19-11-12-20(14-22(19)29-24(21)28)27(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-14H,15-16H2,(H3,25,26);1H
Standard InChI Key: HGOZXKUUOJYQHD-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: 383.45 | Molecular Weight (Monoisotopic): 383.1634 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.32 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.57 | CX LogP: 4.19 | CX LogD: 3.02 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -0.39 |
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):