| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2381021
Max Phase: Preclinical
Molecular Formula: C17H19ClN2O4
Molecular Weight: 350.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(=O)N(C[C@H]2CCCO2)C(=O)N1CCc1cccc(Cl)c1
Standard InChI: InChI=1S/C17H19ClN2O4/c18-13-4-1-3-12(9-13)6-7-19-15(21)10-16(22)20(17(19)23)11-14-5-2-8-24-14/h1,3-4,9,14H,2,5-8,10-11H2/t14-/m1/s1
Standard InChI Key: KGTWIWDFJMQFRA-CQSZACIVSA-N
Associated Targets(non-human)
CACNA1C Voltage-gated L-type calcium channel alpha-1C subunit (335 Activities)
Cacna1d Voltage-gated L-type calcium channel alpha-1D subunit (336 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: 350.80 | Molecular Weight (Monoisotopic): 350.1033 | AlogP: 2.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.92 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.00 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.06 |
References
| 1. Kang S, Cooper G, Dunne SF, Luan CH, Surmeier DJ, Silverman RB.. (2013) Structure-activity relationship of N,N'-disubstituted pyrimidinetriones as Ca(V)1.3 calcium channel-selective antagonists for Parkinson's disease., 56 (11): [PMID:23651412] [10.1021/jm4005048] |
Source
Source(1):