Standard InChI: InChI=1S/C18H17Cl2N5O/c19-14-2-1-3-16(17(14)20)24-6-8-25(9-7-24)18(26)22-13-4-5-15-12(10-13)11-21-23-15/h1-5,10-11H,6-9H2,(H,21,23)(H,22,26)
Standard InChI Key: FWKPVZBGIQUFFA-UHFFFAOYSA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
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Transient receptor potential cation channel subfamily V member 3 542 Activities
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Transient receptor potential cation channel subfamily A member 1 1847 Activities
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HERG 29587 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily V member 1 45 Activities
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Transient receptor potential cation channel subfamily V member 2 12 Activities
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Transient receptor potential cation channel subfamily V member 4 46 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:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 390.27
Molecular Weight (Monoisotopic): 389.0810
AlogP: 4.22
#Rotatable Bonds: 2
Polar Surface Area: 64.26
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.11
CX Basic pKa: 1.70
CX LogP: 3.59
CX LogD: 3.59
Aromatic Rings: 3
Heavy Atoms: 26
QED Weighted: 0.69
Np Likeness Score: -2.26
References
1.Liang Q, Qiao Z, Zhou Q, Xue D, Wang K, Shao L.. (2022) Discovery of Potent and Selective Transient Receptor Potential Vanilloid 1 (TRPV1) Agonists with Analgesic Effects In Vivo Based on the Functional Conversion Induced by Altering the Orientation of the Indazole Core., 65 (17.0):[PMID:36008373][10.1021/acs.jmedchem.2c00469]
