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ID: ALA2385369
Max Phase: Preclinical
Molecular Formula: C19H24N2
Molecular Weight: 280.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(Cc2ccccc2)[C@H](Cc2ccccc2)CN1
Standard InChI: InChI=1S/C19H24N2/c1-16-14-21(15-18-10-6-3-7-11-18)19(13-20-16)12-17-8-4-2-5-9-17/h2-11,16,19-20H,12-15H2,1H3/t16-,19-/m1/s1
Standard InChI Key: GCAUIWFSWOGENO-VQIMIIECSA-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: 280.42 | Molecular Weight (Monoisotopic): 280.1939 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| 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: 9.52 | CX LogP: 3.87 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -0.12 |
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):