Standard InChI: InChI=1S/C20H19NO/c1-21-14-18(12-16-8-4-2-5-9-16)20(22)19(15-21)13-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3/b18-12+,19-13+
Standard InChI Key: GHSYIDDDJZZVKM-KLCVKJMQSA-N
Associated Targets(Human)
HSC-3 372 Activities
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HSC-4 439 Activities
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HL-60 67320 Activities
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CCRF-CEM 65223 Activities
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HSC-2 771 Activities
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HepG2-CD81 19978 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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L1210 27553 Activities
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Plasmodium berghei 192651 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 289.38
Molecular Weight (Monoisotopic): 289.1467
AlogP: 3.67
#Rotatable Bonds: 2
Polar Surface Area: 20.31
Molecular Species: NEUTRAL
HBA: 2
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 5.38
CX LogP: 4.28
CX LogD: 4.28
Aromatic Rings: 2
Heavy Atoms: 22
QED Weighted: 0.79
Np Likeness Score: -0.26
References
1.Pati HN, Das U, Das S, Bandy B, De Clercq E, Balzarini J, Kawase M, Sakagami H, Quail JW, Stables JP, Dimmock JR.. (2009) The cytotoxic properties and preferential toxicity to tumour cells displayed by some 2,4-bis(benzylidene)-8-methyl-8-azabicyclo[3.2.1] octan-3-ones and 3,5-bis(benzylidene)-1-methyl-4-piperidones., 44 (1):[PMID:18468733][10.1016/j.ejmech.2008.03.015]
2.Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419):[PMID:30523084][10.1126/science.aat9446]
