General Information of the Compound
| Compound ID |
CP0852858
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| Compound Name |
SID87336901
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| Structure |
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| Formula |
C40H45ClN4O5
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| Molecular Weight |
697.276
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| Canonical SMILES |
COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(CCc4ccccc4)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC
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| InChI |
InChI=1S/C40H45ClN4O5/c1-49-34-14-11-27(21-35(34)50-2)25-42-36(46)23-28-22-32(39(48)44-18-7-4-8-19-44)40(17-15-26-9-5-3-6-10-26)37-30(16-20-45(40)38(28)47)31-24-29(41)12-13-33(31)43-37/h3,5-6,9-14,21,24,28,32,43H,4,7-8,15-20,22-23,25H2,1-2H3,(H,42,46)/t28-,32-,40+/m1/s1
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| InChIKey |
LPXHPPOWSDNNJJ-YAWLNMRVSA-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
Protein ID: PT06109, Geminin
Protein ID: PT06172, Mothers against decapentaplegic homolog 3