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ID: ALA2381017
Max Phase: Preclinical
Molecular Formula: C19H23ClN2O3
Molecular Weight: 362.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CC1
Standard InChI: InChI=1S/C19H23ClN2O3/c1-13-5-7-16(8-6-13)22-18(24)12-17(23)21(19(22)25)10-9-14-3-2-4-15(20)11-14/h2-4,11,13,16H,5-10,12H2,1H3
Standard InChI Key: QTDSYTSWQYNZSB-UHFFFAOYSA-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)
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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: 362.86 | Molecular Weight (Monoisotopic): 362.1397 | AlogP: 3.64 | #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: 3.88 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.00 |
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):