Standard InChI: InChI=1S/C21H20FNO5S2/c1-13-11-15(22)7-10-19(13)30(26,27)23(20(24)14-5-3-2-4-6-14)16-8-9-17-18(12-16)29-21(25)28-17/h7-12,14H,2-6H2,1H3
Standard InChI Key: YZVAEDHJAMFTNC-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: 449.53
Molecular Weight (Monoisotopic): 449.0767
AlogP: 4.60
#Rotatable Bonds: 4
Polar Surface Area: 84.66
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 5.42
CX LogD: 5.42
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.58
Np Likeness Score: -1.65
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]
