| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA164760
Max Phase: Preclinical
Molecular Formula: C25H29F3N2O5
Molecular Weight: 494.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OCCOC)cc2)Cc2c1cccc2C(F)(F)F
Standard InChI: InChI=1S/C25H29F3N2O5/c1-16(31)35-23-19(17-7-9-18(10-8-17)34-14-13-33-3)15-20-21(25(26,27)28)5-4-6-22(20)30(24(23)32)12-11-29-2/h4-10,19,23,29H,11-15H2,1-3H3/t19-,23+/m0/s1
Standard InChI Key: GTMGOTXHOFKPGL-WMZHIEFXSA-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: 494.51 | Molecular Weight (Monoisotopic): 494.2029 | AlogP: 3.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.10 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 3.20 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -0.18 |
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):