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ID: ALA4277551
Max Phase: Preclinical
Molecular Formula: C26H25ClFN3O2
Molecular Weight: 465.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)ccc2Cl)CC1
Standard InChI: InChI=1S/C26H25ClFN3O2/c27-23-12-11-21(28)17-22(23)26(33)31-15-13-30(14-16-31)24(20-9-5-2-6-10-20)25(32)29-18-19-7-3-1-4-8-19/h1-12,17,24H,13-16,18H2,(H,29,32)/t24-/m1/s1
Standard InChI Key: AKAQZLFYNGRABJ-XMMPIXPASA-N
Associated Targets(Human)
ATP-binding cassette sub-family G member 2 4927 Activities
Sodium channel protein type IX alpha subunit 8393 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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Mus musculus 284745 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: 465.96 | Molecular Weight (Monoisotopic): 465.1619 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 5.33 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.77 |
References
| 1. Sparling BA, Yi S, Able J, Bregman H, DiMauro EF, Foti RS, Gao H, Guzman-Perez A, Huang H, Jarosh M, Kornecook T, Ligutti J, Milgram BC, Moyer BD, Youngblood B, Yu VL, Weiss MM.. (2017) Discovery and hit-to-lead evaluation of piperazine amides as selective, state-dependent NaV1.7 inhibitors., 8 (4): [PMID:30108793] [10.1039/C6MD00578K] |
Source
Source(1):