| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA167147
Max Phase: Preclinical
Molecular Formula: C26H27F3N2O4
Molecular Weight: 488.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
Standard InChI: InChI=1S/C26H27F3N2O4/c1-5-13-30(3)14-15-31-23-8-6-7-22(26(27,28)29)21(23)16-20(24(25(31)33)35-17(2)32)18-9-11-19(34-4)12-10-18/h1,6-12,20,24H,13-16H2,2-4H3/t20-,24+/m0/s1
Standard InChI Key: YKJPYKGNINBUAS-GBXCKJPGSA-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 |
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Properties
| Molecular Weight: 488.51 | Molecular Weight (Monoisotopic): 488.1923 | AlogP: 3.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 3.86 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.29 |
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):