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ID: ALA2385358
Max Phase: Preclinical
Molecular Formula: C23H32N2
Molecular Weight: 336.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@H]1CN[C@H](C)CN1C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C23H32N2/c1-3-4-7-16-22-17-24-19(2)18-25(22)23(20-12-8-5-9-13-20)21-14-10-6-11-15-21/h5-6,8-15,19,22-24H,3-4,7,16-18H2,1-2H3/t19-,22-/m1/s1
Standard InChI Key: XLEJRQGWUIDJBB-DENIHFKCSA-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: 336.52 | Molecular Weight (Monoisotopic): 336.2565 | AlogP: 5.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 5.85 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: 0.09 |
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):