Standard InChI: InChI=1S/C24H26N2O2/c1-28-24(27)23(16-19-12-14-22(25)15-13-19)26(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18,25H2,1H3/t23-/m0/s1
Standard InChI Key: IKYPMSPVXJQZIK-QHCPKHFHSA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
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LNCaP 8286 Activities
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PNT2 51 Activities
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PC-3 62116 Activities
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily M member 8 889 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: 374.48
Molecular Weight (Monoisotopic): 374.1994
AlogP: 4.06
#Rotatable Bonds: 8
Polar Surface Area: 55.56
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 6.89
CX LogP: 4.66
CX LogD: 4.54
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.48
Np Likeness Score: -0.26
References
1.Di Sarno V, Giovannelli P, Medina-Peris A, Ciaglia T, Di Donato M, Musella S, Lauro G, Vestuto V, Smaldone G, Di Matteo F, Bifulco G, Castoria G, Migliaccio A, Fernandez-Carvajal A, Campiglia P, Gomez-Monterrey I, Ostacolo C, Bertamino A.. (2022) New TRPM8 blockers exert anticancer activity over castration-resistant prostate cancer models., 238 [PMID:35598411][10.1016/j.ejmech.2022.114435]
