Standard InChI: InChI=1S/C14H10F4N2O/c15-11-7-9(3-6-12(11)20-13(19)21)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H3,19,20,21)
Standard InChI Key: IJERYHSCLRZINL-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
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Centromere-associated protein E 102 Activities
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Kinesin-like protein KIF1A 4 Activities
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Kinesin-like protein KIF23 56 Activities
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Kinesin-like protein KIF6 3 Activities
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Kinesin-like protein KIFC1 51 Activities
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Kinesin-like protein KIF2C 17 Activities
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Chromosome-associated kinesin KIF4A 56 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
Drug Indications
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Properties
Molecular Weight: 298.24
Molecular Weight (Monoisotopic): 298.0729
AlogP: 4.00
#Rotatable Bonds: 2
Polar Surface Area: 55.12
Molecular Species: NEUTRAL
HBA: 1
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.64
CX Basic pKa:
CX LogP: 3.55
CX LogD: 3.55
Aromatic Rings: 2
Heavy Atoms: 21
QED Weighted: 0.81
Np Likeness Score: -1.61
References
1.Parrish CA, Adams ND, Auger KR, Burgess JL, Carson JD, Chaudhari AM, Copeland RA, Diamond MA, Donatelli CA, Duffy KJ, Faucette LF, Finer JT, Huffman WF, Hugger ED, Jackson JR, Knight SD, Luo L, Moore ML, Newlander KA, Ridgers LH, Sakowicz R, Shaw AN, Sung CM, Sutton D, Wood KW, Zhang SY, Zimmerman MN, Dhanak D.. (2007) Novel ATP-competitive kinesin spindle protein inhibitors., 50 (20):[PMID:17725339][10.1021/jm070435y]
2.Luo L, Parrish CA, Nevins N, McNulty DE, Chaudhari AM, Carson JD, Sudakin V, Shaw AN, Lehr R, Zhao H, Sweitzer S, Lad L, Wood KW, Sakowicz R, Annan RS, Huang PS, Jackson JR, Dhanak D, Copeland RA, Auger KR.. (2007) ATP-competitive inhibitors of the mitotic kinesin KSP that function via an allosteric mechanism., 3 (11):[PMID:17922005][10.1038/nchembio.2007.34]
3.Takeuchi T, Oishi S, Watanabe T, Ohno H, Sawada J, Matsuno K, Asai A, Asada N, Kitaura K, Fujii N.. (2011) Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors., 54 (13):[PMID:21599002][10.1021/jm200448n]
