General Information of the Compound
| Compound ID |
CP0326463
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| Compound Name |
(S)-3-[(S)-2-[(S)-2-Acetylamino-3-(1H-indol-3-yl)-propionylamino]-6-(3-o-tolyl-ureido)-hexanoylamino]-N-((S)-1-carbamoyl-2-phenyl-ethyl)-N-methyl-succinamic acid
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| Structure |
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| Formula |
C41H50N8O8
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| Molecular Weight |
782.899
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| Canonical SMILES |
CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
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| InChI |
InChI=1S/C41H50N8O8/c1-25-13-7-9-17-30(25)48-41(57)43-20-12-11-19-32(46-39(55)33(45-26(2)50)22-28-24-44-31-18-10-8-16-29(28)31)38(54)47-34(23-36(51)52)40(56)49(3)35(37(42)53)21-27-14-5-4-6-15-27/h4-10,13-18,24,32-35,44H,11-12,19-23H2,1-3H3,(H2,42,53)(H,45,50)(H,46,55)(H,47,54)(H,51,52)(H2,43,48,57)/t32-,33-,34-,35-/m0/s1
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| InChIKey |
XFWHGYUORWRMIN-BBACVFHCSA-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