| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4754749
Max Phase: Preclinical
Molecular Formula: C25H23F3N4O5
Molecular Weight: 402.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(N)=NCCCOc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C23H22N4O3.C2HF3O2/c24-23(25)26-14-5-15-29-17-12-10-16(11-13-17)22(28)27-18-6-1-3-8-20(18)30-21-9-4-2-7-19(21)27;3-2(4,5)1(6)7/h1-4,6-13H,5,14-15H2,(H4,24,25,26);(H,6,7)
Standard InChI Key: TVWZETFXOQNJHU-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: 402.45 | Molecular Weight (Monoisotopic): 402.1692 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.45 | CX LogP: 2.83 | CX LogD: 0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -0.25 |
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):