| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741422
Max Phase: Preclinical
Molecular Formula: C24H26N2O3
Molecular Weight: 390.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1
Standard InChI: InChI=1S/C24H26N2O3/c1-26(2)17-8-18-28-20-15-13-19(14-16-20)24(27)25-22-11-6-7-12-23(22)29-21-9-4-3-5-10-21/h3-7,9-16H,8,17-18H2,1-2H3,(H,25,27)
Standard InChI Key: XPIHYAVBZFQJFZ-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated N-type calcium channel alpha-1B subunit 743 Activities
Voltage-gated T-type calcium channel alpha-1H subunit 1913 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: Unknown | 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: 390.48 | Molecular Weight (Monoisotopic): 390.1943 | AlogP: 5.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 4.49 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.23 |
References
| 1. Cardoso FC,Marliac MA,Geoffroy C,Schmit M,Bispat A,Lewis RJ,Tuck KL,Duggan PJ. (2020) The neuronal calcium ion channel activity of constrained analogues of MONIRO-1., 28 (18): [PMID:32828422] [10.1016/j.bmc.2020.115655] |
Source
Source(1):