| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA349140
Max Phase: Preclinical
Molecular Formula: C25H31N3O6
Molecular Weight: 469.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)Oc1ccc2c(c1)C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
Standard InChI: InChI=1S/C25H31N3O6/c1-16(29)33-23-21(17-6-8-19(32-5)9-7-17)15-18-14-20(34-25(31)26-2)10-11-22(18)28(24(23)30)13-12-27(3)4/h6-11,14,21,23H,12-13,15H2,1-5H3,(H,26,31)/t21-,23+/m0/s1
Standard InChI Key: WNFIAHVGLPYZKH-JTHBVZDNSA-N
Associated Targets(Human)
CACNA1S Tclin Voltage-gated L-type calcium channel alpha-1S subunit (46 Activities)
Associated Targets(non-human)
Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 469.54 | Molecular Weight (Monoisotopic): 469.2213 | AlogP: 2.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 2.25 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: 0.05 |
References
| 1. Kimball SD, Floyd DM, Das J, Hunt JT, Krapcho J, Rovnyak G, Duff KJ, Lee VG, Moquin RV, Turk CF.. (1992) Benzazepinone calcium channel blockers. 4. Structure-activity overview and intracellular binding site., 35 (4): [PMID:1311765] [10.1021/jm00082a020] |
Source
Source(1):