General Information of the Compound
| Compound ID |
CP0850990
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| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]-[1,2-d]amino ethyl-terephthalyl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C69H101N19O18S
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| Molecular Weight |
1516.749
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(C(=O)NCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C69H101N19O18S/c1-40(2)29-51(67(104)80-49(61(71)98)17-28-107-6)82-68(105)53(31-46-33-72-39-77-46)79-55(90)34-76-69(106)60(41(3)4)84-62(99)42(5)78-66(103)52(30-45-32-75-48-10-8-7-9-47(45)48)83-65(102)50(15-16-54(70)89)81-64(101)44-13-11-43(12-14-44)63(100)74-19-18-73-56(91)35-85-20-22-86(36-57(92)93)24-26-88(38-59(96)97)27-25-87(23-21-85)37-58(94)95/h7-14,32-33,39-42,49-53,60,75H,15-31,34-38H2,1-6H3,(H2,70,89)(H2,71,98)(H,72,77)(H,73,91)(H,74,100)(H,76,106)(H,78,103)(H,79,90)(H,80,104)(H,81,101)(H,82,105)(H,83,102)(H,84,99)(H,92,93)(H,94,95)(H,96,97)/t42-,49-,50-,51-,52-,53-,60-/m0/s1
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| InChIKey |
OCYFHSSIZNBUGV-SEUBIJBUSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor