Standard InChI: InChI=1S/C24H25Cl2FN4O3S/c1-13-20-10-21(24(32)29-35(33,34)19-3-4-19)22(27)11-23(20)31(28-13)18-5-6-30(12-18)14(2)15-7-16(25)9-17(26)8-15/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32)/t14-,18-/m1/s1
Standard InChI Key: KQQXPTRMUYKUIC-RDTXWAMCSA-N
Associated Targets(Human)
Sodium channel protein type VII alpha subunit 136 Activities
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Sodium channel protein type I alpha subunit 483 Activities
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Sodium channel protein type II alpha subunit 504 Activities
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Sodium channel protein type III alpha subunit 275 Activities
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Sodium channel protein type IV alpha subunit 583 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Sodium channel protein type VIII alpha subunit 249 Activities
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Sodium channel protein type IX alpha subunit 8393 Activities
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Associated Targets(non-human)
Sodium channel protein type 9 subunit alpha 111 Activities
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Sodium channel protein type X alpha subunit 95 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 539.46
Molecular Weight (Monoisotopic): 538.1008
AlogP: 5.02
#Rotatable Bonds: 6
Polar Surface Area: 84.30
Molecular Species: ACID
HBA: 6
HBD: 1
#RO5 Violations: 2
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.92
CX Basic pKa: 7.33
CX LogP: 2.80
CX LogD: 3.03
Aromatic Rings: 3
Heavy Atoms: 35
QED Weighted: 0.48
Np Likeness Score: -1.63
References
1.Mulcahy JV, Pajouhesh H, Beckley JT, Delwig A, Du Bois J, Hunter JC.. (2019) Challenges and Opportunities for Therapeutics Targeting the Voltage-Gated Sodium Channel Isoform NaV1.7., 62 (19):[PMID:31012583][10.1021/acs.jmedchem.8b01906]
2.Kitano Y, Shinozuka T.. (2022) Inhibition of NaV1.7: the possibility of ideal analgesics., 13 (8.0):[PMID:36092147][10.1039/d2md00081d]
