General Information of the Compound
| Compound ID |
CP0444321
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| Compound Name |
(4S)-6-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
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| Structure |
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| Formula |
C38H35N7O2
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| Molecular Weight |
621.745
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| Canonical SMILES |
O=C(CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2n[nH]c3ccccc23)C1=O)N1CCCCC1Cc1ccccc1
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| InChI |
InChI=1S/C38H35N7O2/c46-35(43-22-12-11-17-28(43)23-26-13-3-1-4-14-26)25-44-33-20-9-10-21-34(33)45-36(27-15-5-2-6-16-27)41-42-37(45)30(38(44)47)24-32-29-18-7-8-19-31(29)39-40-32/h1-10,13-16,18-21,28,30H,11-12,17,22-25H2,(H,39,40)/t28?,30-/m0/s1
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| InChIKey |
HKGBTCUFUULILA-TXDWVUBVSA-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