| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385364
Max Phase: Preclinical
Molecular Formula: C22H30N2O
Molecular Weight: 338.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO)CN1
Standard InChI: InChI=1S/C22H30N2O/c1-18-17-24(21(16-23-18)14-8-9-15-25)22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-23,25H,8-9,14-17H2,1H3/t18-,21-/m1/s1
Standard InChI Key: SDCQKHHLVSVTHT-WIYYLYMNSA-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 338.50 | Molecular Weight (Monoisotopic): 338.2358 | AlogP: 3.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.50 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.65 | CX LogP: 3.97 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: 0.24 |
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):