General Information of the Compound
| Compound ID |
CP0143334
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| Compound Name |
5-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-1-fluorovinyl)pyrazine-2-carbonitrile
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| Structure |
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| Formula |
C24H22F2N6O2S
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| Molecular Weight |
496.543
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| Canonical SMILES |
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F
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| InChI |
InChI=1S/C24H22F2N6O2S/c1-23(20-10-24(20,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-14(2-3-17(16)25)9-18(26)19-13-29-15(11-27)12-30-19/h2-3,8-9,12-13,20H,4-7,10H2,1H3,(H2,28,31)/b18-9-/t20-,23+,24-/m0/s1
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| InChIKey |
KSLJUUCKMWVFIH-AWTRGSECSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound