General Information of the Compound
| Compound ID |
CP0857391
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| Compound Name |
SID121283976
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| Structure |
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| Formula |
C42H55N5O2S2
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| Molecular Weight |
726.069
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| Canonical SMILES |
Oc1ccc(C[C@H]2CN([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CC2CCCCCC2)cc1
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| InChI |
InChI=1S/C42H55N5O2S2/c48-39-18-14-32(15-19-39)24-37(28-44-22-8-13-35(44)29-45-36(26-43-41(45)50)23-31-9-6-3-7-10-31)47-30-38(25-33-16-20-40(49)21-17-33)46(42(47)51)27-34-11-4-1-2-5-12-34/h3,6-7,9-10,14-21,34-38,48-49H,1-2,4-5,8,11-13,22-30H2,(H,43,50)/t35-,36+,37+,38+/m1/s1
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| InChIKey |
YONZQCMXPIWVTN-SPWOZAQASA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Protein ID: PT06124, Paired box protein Pax-8