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ID: ALA3632641
Max Phase: Preclinical
Molecular Formula: C29H30N2O4
Molecular Weight: 470.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)c1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
Standard InChI: InChI=1S/C29H30N2O4/c32-25(20-35-26-12-10-22(11-13-26)28(33)21-6-2-1-3-7-21)19-30-16-14-24(15-17-30)31-18-23-8-4-5-9-27(23)29(31)34/h1-13,24-25,32H,14-20H2
Standard InChI Key: XSYRPGQSNLOMKV-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type IX alpha subunit 8393 Activities
Sodium channel protein type I alpha subunit 483 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Associated Targets(non-human)
Sodium channel protein type 9 subunit alpha 111 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: 470.57 | Molecular Weight (Monoisotopic): 470.2206 | AlogP: 3.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 7.39 | CX LogP: 3.52 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -0.72 |
References
| 1. Suzuki S, Kuroda T, Kimoto H, Domon Y, Kubota K, Kitano Y, Yokoyama T, Shimizugawa A, Sugita R, Koishi R, Asano D, Tamaki K, Shinozuka T, Kobayashi H.. (2015) Discovery of (phenoxy-2-hydroxypropyl)piperidines as a novel class of voltage-gated sodium channel 1.7 inhibitors., 25 (22): [PMID:26358159] [10.1016/j.bmcl.2015.09.005] |
Source
Source(1):