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ID: ALA2385357
Max Phase: Preclinical
Molecular Formula: C21H36N2
Molecular Weight: 316.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC[C@@H]1CN[C@H](C)CN1Cc1ccccc1
Standard InChI: InChI=1S/C21H36N2/c1-3-4-5-6-7-8-12-15-21-16-22-19(2)17-23(21)18-20-13-10-9-11-14-20/h9-11,13-14,19,21-22H,3-8,12,15-18H2,1-2H3/t19-,21-/m1/s1
Standard InChI Key: UXIFSRRMGBJFIO-TZIWHRDSSA-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
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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: 316.53 | Molecular Weight (Monoisotopic): 316.2878 | AlogP: 4.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.61 | CX LogP: 5.85 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: 0.15 |
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):