| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2385368
Max Phase: Preclinical
Molecular Formula: C33H33FN2O
Molecular Weight: 492.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C33H33FN2O/c1-25-22-35(23-27-17-19-30(34)20-18-27)31(21-26-11-5-2-6-12-26)24-36(25)33(37)32(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,25,31-32H,21-24H2,1H3/t25-,31-/m1/s1
Standard InChI Key: JPSGGXVZHLHPQB-OOWIMERYSA-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: 492.64 | Molecular Weight (Monoisotopic): 492.2577 | AlogP: 6.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.47 | CX LogP: 7.13 | CX LogD: 6.80 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.65 |
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):