| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA599408
Max Phase: Preclinical
Molecular Formula: C31H31N3O
Molecular Weight: 461.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C31H31N3O/c35-30(34(28-17-9-3-10-18-28)29-19-11-4-12-20-29)25-32-21-23-33(24-22-32)31(26-13-5-1-6-14-26)27-15-7-2-8-16-27/h1-20,31H,21-25H2
Standard InChI Key: QXNYWQVYZYCACA-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)
Cacna2d1 Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (26 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: 461.61 | Molecular Weight (Monoisotopic): 461.2467 | AlogP: 5.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.46 | CX LogP: 5.98 | CX LogD: 5.65 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -1.12 |
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. Zamponi GW, Feng ZP, Zhang L, Pajouhesh H, Ding Y, Belardetti F, Pajouhesh H, Dolphin D, Mitscher LA, Snutch TP.. (2009) Scaffold-based design and synthesis of potent N-type calcium channel blockers., 19 (22): [PMID:19815411] [10.1016/j.bmcl.2009.09.008] |
Source
Source(1):