| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2381026
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O3
Molecular Weight: 402.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C[C@@H]2C[C@H]1C2(C)C
Standard InChI: InChI=1S/C22H27ClN2O3/c1-13-17-10-15(22(17,2)3)11-18(13)25-20(27)12-19(26)24(21(25)28)8-7-14-5-4-6-16(23)9-14/h4-6,9,13,15,17-18H,7-8,10-12H2,1-3H3/t13-,15+,17-,18-/m1/s1
Standard InChI Key: GQKLSSZFSJGFQZ-AETAKHFUSA-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: 402.92 | Molecular Weight (Monoisotopic): 402.1710 | AlogP: 4.13 | #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: 4.21 | CX LogD: 1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.29 |
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):