| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577294
Max Phase: Preclinical
Molecular Formula: C23H29ClN4O2
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCN(Cc1ccccc1)c1ccc2cc(C(=N)N)c(=O)oc2c1.Cl
Standard InChI: InChI=1S/C23H28N4O2.ClH/c1-3-26(4-2)12-13-27(16-17-8-6-5-7-9-17)19-11-10-18-14-20(22(24)25)23(28)29-21(18)15-19;/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H3,24,25);1H
Standard InChI Key: RFTLIHJJNRCDKF-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: 392.50 | Molecular Weight (Monoisotopic): 392.2212 | AlogP: 3.43 | #Rotatable Bonds: 9 |
| 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: 3.20 | CX LogD: 0.02 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.71 |
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):