Standard InChI: InChI=1S/C22H24ClN2.BrH/c23-19-10-11-20-21(24-13-6-1-2-7-14-24)12-15-25(22(20)16-19)17-18-8-4-3-5-9-18;/h3-5,8-12,15-16H,1-2,6-7,13-14,17H2;1H/q+1;/p-1
Standard InChI Key: CVUZJARIIHMFEI-UHFFFAOYSA-M
Associated Targets(Human)
HeLa 62764 Activities
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HT-29 80576 Activities
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RS4-11 1012 Activities
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CCRF-CEM 65223 Activities
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Choline kinase alpha 330 Activities
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Choline/ethanolamine kinase 45 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: 351.90
Molecular Weight (Monoisotopic): 351.1623
AlogP: 5.21
#Rotatable Bonds: 3
Polar Surface Area: 7.12
Molecular Species: NEUTRAL
HBA: 1
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 2
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 1.56
CX LogD: 1.56
Aromatic Rings: 3
Heavy Atoms: 25
QED Weighted: 0.59
Np Likeness Score: -0.66
References
1.Serrán-Aguilera L,Mariotto E,Rubbini G,Castro Navas FF,Marco C,Carrasco-Jiménez MP,Ballarotto M,Macchiarulo A,Hurtado-Guerrero R,Viola G,Lopez-Cara LC. (2020) Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism., 207 [PMID:32977218][10.1016/j.ejmech.2020.112797]
