| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA597969
Max Phase: Preclinical
Molecular Formula: C32H31FN2O
Molecular Weight: 478.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C32H31FN2O/c33-29-18-16-28(17-19-29)32(27-14-8-3-9-15-27)35-22-20-34(21-23-35)31(36)24-30(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-19,30,32H,20-24H2
Standard InChI Key: QJXZQIYIFNIJIO-UHFFFAOYSA-N
Associated Targets(Human)
CACNA2D1 Tclin Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (64 Activities)
CACNA2D1 Tclin N-type calcium channel alpha-1b/alpha2delta-1/beta-1b (50 Activities)
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Associated Targets(non-human)
Cacna1b 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: 478.61 | Molecular Weight (Monoisotopic): 478.2420 | AlogP: 6.28 | #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: 6.57 | CX LogP: 6.62 | CX LogD: 6.56 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -0.99 |
References
| 1. Pajouhesh H, Feng ZP, Ding Y, Zhang L, Pajouhesh H, Morrison JL, Belardetti F, Tringham E, Simonson E, Vanderah TW, Porreca F, Zamponi GW, Mitscher LA, Snutch TP.. (2010) Structure-activity relationships of diphenylpiperazine N-type calcium channel inhibitors., 20 (4): [PMID:20117000] [10.1016/j.bmcl.2010.01.008] |
| 2. (2004) Calcium channel inhibitors comprising benzhydril spaced from piperazine, |
Source
Source(2):