General Information of the Compound
| Compound ID |
CP0437076
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| Compound Name |
3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
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| Structure |
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| Formula |
C35H40N4O5
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| Molecular Weight |
596.728
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| Canonical SMILES |
OC(=O)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)c1
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| InChI |
InChI=1S/C35H40N4O5/c40-30(35-17-22-13-23(18-35)15-24(14-22)19-35)20-38-29-12-5-4-11-28(29)32(25-7-2-1-3-8-25)37-39(34(38)44)21-31(41)36-27-10-6-9-26(16-27)33(42)43/h4-6,9-12,16,22-25H,1-3,7-8,13-15,17-21H2,(H,36,41)(H,42,43)
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| InChIKey |
LWFUCTBCDZRRHU-UHFFFAOYSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor