| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA598990
Max Phase: Preclinical
Molecular Formula: C33H31F3N2O
Molecular Weight: 528.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C33H31F3N2O/c34-33(35,36)30-19-11-10-18-28(30)32(27-16-8-3-9-17-27)38-22-20-37(21-23-38)31(39)24-29(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2
Standard InChI Key: MLTWOMDQQFOCMD-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: 528.62 | Molecular Weight (Monoisotopic): 528.2388 | AlogP: 7.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.28 | CX LogP: 7.35 | CX LogD: 7.32 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -0.94 |
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):