Standard InChI: InChI=1S/C20H15F2N5O2/c1-9-3-5-12(7-10(9)2)27-19-16(25-20(27)29)15(17(23)28)24-18(26-19)13-6-4-11(21)8-14(13)22/h3-8H,1-2H3,(H2,23,28)(H,25,29)
Standard InChI Key: SRHZLNJYMTTXBN-UHFFFAOYSA-N
Associated Targets(Human)
HT-29 80576 Activities
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DU-145 51482 Activities
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Kinesin-like protein 1 1720 Activities
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Kinesin heavy chain isoform 5A 48 Activities
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Kinesin heavy chain isoform 5C 11 Activities
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HeLa 62764 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: 395.37
Molecular Weight (Monoisotopic): 395.1194
AlogP: 2.77
#Rotatable Bonds: 3
Polar Surface Area: 106.66
Molecular Species: NEUTRAL
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.12
CX Basic pKa:
CX LogP: 5.36
CX LogD: 5.36
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.56
Np Likeness Score: -1.86
References
1.Nagarajan S, Skoufias DA, Kozielski F, Pae AN.. (2012) Receptor-ligand interaction-based virtual screening for novel Eg5/kinesin spindle protein inhibitors., 55 (6):[PMID:22309208][10.1021/jm201290v]
