ID: ALA3577291
Chembl Id: CHEMBL3577291
PubChem CID: 122177609
Max Phase: Preclinical
Molecular Formula: C14H18ClN3O2
Molecular Weight: 259.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)c1ccc2cc(C(=N)N)c(=O)oc2c1.Cl
Standard InChI: InChI=1S/C14H17N3O2.ClH/c1-3-17(4-2)10-6-5-9-7-11(13(15)16)14(18)19-12(9)8-10;/h5-8H,3-4H2,1-2H3,(H3,15,16);1H
Standard InChI Key: XUKGPUZCNMKFNE-UHFFFAOYSA-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: 259.31 | Molecular Weight (Monoisotopic): 259.1321 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.32 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.57 | CX LogP: 1.46 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: -0.56 |
| 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(1):
