General Information of the Compound
| Compound ID |
CP0437825
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| Compound Name |
(3S)-3-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]propanoyl]amino]-4-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C43H45ClN8O8
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| Molecular Weight |
837.334
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
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| InChI |
InChI=1S/C43H45ClN8O8/c1-24-11-13-26(14-12-24)19-34(39(45)56)49-42(59)37(22-38(54)55)51-40(57)35(20-27-15-17-29(18-16-27)48-43(60)52-33-10-6-4-8-31(33)44)50-41(58)36(47-25(2)53)21-28-23-46-32-9-5-3-7-30(28)32/h3-18,23,34-37,46H,19-22H2,1-2H3,(H2,45,56)(H,47,53)(H,49,59)(H,50,58)(H,51,57)(H,54,55)(H2,48,52,60)/t34-,35?,36+,37+/m1/s1
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| InChIKey |
LRIRHXFFCRDGFC-SUECKSNHSA-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