| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096855
Max Phase: Preclinical
Molecular Formula: C24H24N6O6
Molecular Weight: 492.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)N(CCc2nnc(Nc3ccccc3)o2)C1c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C24H24N6O6/c1-3-35-22(31)20-15(2)25-24(32)29(21(20)16-8-7-11-18(14-16)30(33)34)13-12-19-27-28-23(36-19)26-17-9-5-4-6-10-17/h4-11,14,21H,3,12-13H2,1-2H3,(H,25,32)(H,26,28)
Standard InChI Key: ONRNWPINJPBTNA-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 |
|---|
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: 492.49 | Molecular Weight (Monoisotopic): 492.1757 | AlogP: 3.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 152.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.62 |
References
| 1. Teleb M, Zhang FX, Huang J, Gadotti VM, Farghaly AM, AboulWafa OM, Zamponi GW, Fahmy H.. (2017) Synthesis and biological evaluation of novel N3-substituted dihydropyrimidine derivatives as T-type calcium channel blockers and their efficacy as analgesics in mouse models of inflammatory pain., 25 (6): [PMID:28233679] [10.1016/j.bmc.2017.02.015] |
Source
Source(1):