| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800369
Max Phase: Preclinical
Molecular Formula: C23H24ClFN4O3
Molecular Weight: 422.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NC(N)=NCCCOc1ccc(C(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C23H23FN4O3.ClH/c24-17-8-12-19(13-9-17)31-21-5-2-1-4-20(21)28-22(29)16-6-10-18(11-7-16)30-15-3-14-27-23(25)26;/h1-2,4-13H,3,14-15H2,(H,28,29)(H4,25,26,27);1H
Standard InChI Key: SKSWCLIWZYBHCV-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: 422.46 | Molecular Weight (Monoisotopic): 422.1754 | AlogP: 3.91 | #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: 3.43 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.93 |
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):