Standard InChI: InChI=1S/C23H16F3NO3/c24-23(25,26)18-5-3-4-17(14-18)16-11-8-15(9-12-16)10-13-21(28)27-20-7-2-1-6-19(20)22(29)30/h1-14H,(H,27,28)(H,29,30)/b13-10+
Standard InChI Key: UUTXSEXSQMSUEG-JLHYYAGUSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 2 348 Activities
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SH-SY5Y 11521 Activities
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Transient receptor potential cation channel subfamily M member 8 1168 Activities
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Phospholipase A2 group 1B 720 Activities
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily M member 1 3 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: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 411.38
Molecular Weight (Monoisotopic): 411.1082
AlogP: 5.72
#Rotatable Bonds: 5
Polar Surface Area: 66.40
Molecular Species: ACID
HBA: 2
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.55
CX Basic pKa:
CX LogP: 6.40
CX LogD: 3.04
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.53
Np Likeness Score: -0.86
References
1.Zhang H, Yu P, Lin H, Jin Z, Zhao S, Zhang Y, Xu Q, Jin H, Liu Z, Yang W, Zhang L.. (2021) The Discovery of Novel ACA Derivatives as Specific TRPM2 Inhibitors that Reduce Ischemic Injury Both In Vitro and In Vivo., 64 (7.0):[PMID:33784097][10.1021/acs.jmedchem.0c02129]
