ID: ALA328754
Chembl Id: CHEMBL328754
Cas Number: 21364-46-5
PubChem CID: 88878
Max Phase: Preclinical
Molecular Formula: C9H8ClN
Molecular Weight: 129.16
Molecule Type: Small molecule
Associated Items:
Synonyms: Isoquinolinium chloride | Isoquinolinium chloride|21364-46-5|Isoquinoline hydrochloride|isoquinoline;hydrochloride|Isoquinoline, hydrochloride|Isoquinoline, hydrochloride (1:1)|AVD86NX9RG|SCHEMBL232099|CHEMBL328754|DTXSID4066701|IYRMNDOLPONSCJ-UHFFFAOYSA-N|EINECS 244-348-3|AS-75511|E77671
Canonical SMILES: Cl.c1ccc2cnccc2c1
Standard InChI: InChI=1S/C9H7N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-7H;1H
Standard InChI Key: IYRMNDOLPONSCJ-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: 129.16 | Molecular Weight (Monoisotopic): 129.0578 | AlogP: 2.23 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.26 | CX LogP: 1.75 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 10 | QED Weighted: 0.53 | Np Likeness Score: -0.73 |
| 1. Whiteley C, Daya S. (1996) Protein-ligand interactions. 6 nicotinic acetylcholine receptor agonist activity of isoquinoline alkaloids, 6 (23): [10.1016/S0960-894X(96)00429-5] |
Source(1):
