General Information of the Compound
| Compound ID |
CP0434220
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| Compound Name |
2-[3-[[2-[5-cyclohexyl-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]sulfanylacetic acid
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| Structure |
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| Formula |
C31H36N4O5S
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| Molecular Weight |
576.719
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| Canonical SMILES |
OC(=O)CSc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
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| InChI |
InChI=1S/C31H36N4O5S/c36-27(21-9-4-5-10-21)18-34-26-16-7-6-15-25(26)30(22-11-2-1-3-12-22)33-35(31(34)40)19-28(37)32-23-13-8-14-24(17-23)41-20-29(38)39/h6-8,13-17,21-22H,1-5,9-12,18-20H2,(H,32,37)(H,38,39)
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| InChIKey |
YKVYNYOOVAWIKJ-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