ID: ALA3638051
Chembl Id: CHEMBL3638051
Cas Number: 343935-60-4
PubChem CID: 10143275
Max Phase: Phase
Molecular Formula: C24H33N3O4S
Molecular Weight: 459.61
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(3): Hbi-3000 | Sulcardine sulfate | Sulcardine sulfate anhydrous
Canonical SMILES: COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1
Standard InChI: InChI=1S/C24H33N3O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3
Standard InChI Key: SYZGIWXQGIBJGN-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: Yes | 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: 459.61 | Molecular Weight (Monoisotopic): 459.2192 | AlogP: 3.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.11 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.08 | CX Basic pKa: 9.93 | CX LogP: 1.04 | CX LogD: -0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -0.86 |
| 1. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source(1):
