| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759180
Max Phase: Preclinical
Molecular Formula: C25H25F3N4O5
Molecular Weight: 404.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(N)=NCCCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C23H24N4O3.C2HF3O2/c24-23(25)26-15-6-16-29-18-13-11-17(12-14-18)22(28)27-20-9-4-5-10-21(20)30-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-5,7-14H,6,15-16H2,(H,27,28)(H4,24,25,26);(H,6,7)
Standard InChI Key: YWJXVNMIVDKXDQ-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: 404.47 | Molecular Weight (Monoisotopic): 404.1848 | AlogP: 3.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.96 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.45 | CX LogP: 3.28 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.72 |
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):