General Information of the Compound
| Compound ID |
CP0912447
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| Compound Name |
SID87336911
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| Formula |
C39H50ClN5O4
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| Molecular Weight |
688.313
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| Canonical SMILES |
CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCC13C[C@H]4C[C@@H](C1)C[C@@H](C3)C4)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
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| InChI |
InChI=1S/C39H50ClN5O4/c1-2-39-31(37(49)44-11-9-43(10-12-44)35(47)26-3-4-26)16-27(17-33(46)41-22-38-19-23-13-24(20-38)15-25(14-23)21-38)36(48)45(39)8-7-29-30-18-28(40)5-6-32(30)42-34(29)39/h5-6,18,23-27,31,42H,2-4,7-17,19-22H2,1H3,(H,41,46)/t23-,24+,25-,27-,31-,38?,39+/m1/s1
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| InChIKey |
DVXJYJKZPGJYCH-DIKDCWIWSA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3