| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2385367
Max Phase: Preclinical
Molecular Formula: C26H26F4N2O2S
Molecular Weight: 506.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C26H26F4N2O2S/c1-19-16-31(17-21-7-11-23(27)12-8-21)24(15-20-5-3-2-4-6-20)18-32(19)35(33,34)25-13-9-22(10-14-25)26(28,29)30/h2-14,19,24H,15-18H2,1H3/t19-,24-/m1/s1
Standard InChI Key: FNECVHUNSRSWMN-NTKDMRAZSA-N
Associated Targets(non-human)
Voltage-gated L-type calcium channel alpha-1C subunit 1321 Activities
Voltage-gated N-type calcium channel alpha-1B subunit 471 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: 506.57 | Molecular Weight (Monoisotopic): 506.1651 | AlogP: 5.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.73 | CX LogP: 6.11 | CX LogD: 6.02 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.22 |
References
| 1. Borzenko A, Pajouhesh H, Morrison JL, Tringham E, Snutch TP, Schafer LL.. (2013) Modular, efficient synthesis of asymmetrically substituted piperazine scaffolds as potent calcium channel blockers., 23 (11): [PMID:23639535] [10.1016/j.bmcl.2013.03.114] |
Source
Source(1):