ID: ALA3638053
Chembl Id: CHEMBL3638053
Cas Number: 146205-91-6
PubChem CID: 154340
Max Phase: Preclinical
Molecular Formula: C22H31NO3
Molecular Weight: 357.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNCC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1
Standard InChI: InChI=1S/C22H31NO3/c1-4-23-17-11-16-21(2,3)26-20(24)22(25,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5,7-8,12-13,19,23,25H,4,6,9-10,14-15,17H2,1-3H3
Standard InChI Key: BWTHWMSRTKTAFC-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: 357.49 | Molecular Weight (Monoisotopic): 357.2304 | AlogP: 3.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.56 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.53 | CX Basic pKa: 9.12 | CX LogP: 4.40 | CX LogD: 2.68 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -0.03 |
| 1. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source(1):
