Standard InChI: InChI=1S/C25H25NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-9,12-15,23H,10-11,16,26H2,1H3,(H,27,28)/t23-/m0/s1
Standard InChI Key: FFZDQAVDHIXOIW-QHCPKHFHSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
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HCT-116 91556 Activities
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Centromere-associated protein E 102 Activities
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Kinesin-like protein KIF23 56 Activities
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Kinesin-like protein KIF22 35 Activities
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Chromosome-associated kinesin KIF4A 56 Activities
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Kinesin-like protein KIF15 55 Activities
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Kinesin-like protein KIFC3 20 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 419.55
Molecular Weight (Monoisotopic): 419.1555
AlogP: 4.23
#Rotatable Bonds: 6
Polar Surface Area: 72.55
Molecular Species: ZWITTERION
HBA: 4
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.14
CX Basic pKa: 9.12
CX LogP: 2.85
CX LogD: 2.84
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.63
Np Likeness Score: 0.26
References
1.Ogo N, Ishikawa Y, Sawada J, Matsuno K, Hashimoto A, Asai A.. (2015) Structure-Guided Design of Novel l-Cysteine Derivatives as Potent KSP Inhibitors., 6 (9):[PMID:26396688][10.1021/acsmedchemlett.5b00221]
