General Information of the Compound
| Compound ID |
CP0550538
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C98H126N20O31
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| Molecular Weight |
2080.195
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C98H126N20O31/c1-49(2)38-68(115-96(147)72(43-55-46-101-60-19-12-10-17-58(55)60)117-98(149)74-20-13-37-118(74)77(122)48-103-86(137)61-25-31-75(120)105-61)93(144)111-66(30-36-82(131)132)92(143)110-65(29-35-81(129)130)91(142)109-64(28-34-80(127)128)90(141)108-63(27-33-79(125)126)89(140)107-62(26-32-78(123)124)88(139)104-51(5)85(136)113-70(41-53-21-23-56(119)24-22-53)87(138)102-47-76(121)106-71(42-54-45-100-59-18-11-9-16-57(54)59)95(146)114-69(39-50(3)4)94(145)116-73(44-83(133)134)97(148)112-67(84(99)135)40-52-14-7-6-8-15-52/h6-12,14-19,21-24,45-46,49-51,61-74,100-101,119H,13,20,25-44,47-48H2,1-5H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,120)(H,106,121)(H,107,140)(H,108,141)(H,109,142)(H,110,143)(H,111,144)(H,112,148)(H,113,136)(H,114,146)(H,115,147)(H,116,145)(H,117,149)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t51-,61?,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
CMVMLPDUAGUTOC-MOXRTSAFSA-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