Standard InChI: InChI=1S/C24H25NO4/c1-29-24(28)21(14-20-12-13-22(26)23(27)15-20)25(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-13,15,21,26-27H,14,16-17H2,1H3/t21-/m0/s1
Standard InChI Key: ZCVCVVNJRDXBEH-NRFANRHFSA-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: 391.47
Molecular Weight (Monoisotopic): 391.1784
AlogP: 3.88
#Rotatable Bonds: 8
Polar Surface Area: 70.00
Molecular Species: NEUTRAL
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.29
CX Basic pKa: 6.74
CX LogP: 4.88
CX LogD: 4.79
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.45
Np Likeness Score: 0.11
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]
