| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2381022
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O3
Molecular Weight: 360.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cccc(Cl)c1
Standard InChI: InChI=1S/C19H21ClN2O3/c20-15-3-1-2-12(9-15)6-7-21-17(23)11-18(24)22(19(21)25)16-10-13-4-5-14(16)8-13/h1-3,9,13-14,16H,4-8,10-11H2/t13-,14+,16-/m0/s1
Standard InChI Key: DCCFYCBYFZNPGZ-LZWOXQAQSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 360.84 | Molecular Weight (Monoisotopic): 360.1241 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.69 | Molecular Species: ACID | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.00 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.79 |
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):