General Information of the Compound
Compound ID |
CP0493188
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Compound Name |
4-{methyl[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]amino}benzonitrile
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Structure |
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Formula |
C30H41N3
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Molecular Weight |
443.679
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Canonical SMILES |
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)c1ccc(cc1)C#N
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InChI |
InChI=1S/C30H41N3/c1-20-26-11-12-28-25-10-7-22-17-24(33(4)23-8-5-21(18-31)6-9-23)13-15-29(22,2)27(25)14-16-30(26,28)19-32(20)3/h5-9,20,24-28H,10-17,19H2,1-4H3/t20-,24-,25+,26+,27-,28-,29-,30-/m0/s1
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InChIKey |
VPUJJAUTVKQOIW-HLOIHJJFSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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