| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4159492
Max Phase: Preclinical
Molecular Formula: C21H23BrN2O6
Molecular Weight: 479.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1cc(Br)cc([N+](=O)[O-])c1O
Standard InChI: InChI=1S/C21H23BrN2O6/c1-5-30-20(27)15-10(2)23-13-6-7-21(3,4)19(26)17(13)16(15)12-8-11(22)9-14(18(12)25)24(28)29/h8-9,16,23,25H,5-7H2,1-4H3
Standard InChI Key: YMDMHKSJWIWQSV-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
Associated Targets(non-human)
Voltage-gated L-type calcium channel alpha-1C subunit 1321 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 479.33 | Molecular Weight (Monoisotopic): 478.0739 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.77 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.08 | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 2.74 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -0.48 |
References
| 1. Schaller D, Gündüz MG, Zhang FX, Zamponi GW, Wolber G.. (2018) Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity., 155 [PMID:29843108] [10.1016/j.ejmech.2018.05.032] |
Source
Source(1):