General Information of the Compound
| Compound ID |
CP0901787
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| Compound Name |
N-[4-[2-[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-l-yl]acetyl]amino]ethoxy]benzoyl]-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C68H100N18O18S
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| Molecular Weight |
1489.723
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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(OCCNC(=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/C68H100N18O18S/c1-40(2)29-51(66(101)78-49(61(70)96)17-28-105-6)80-67(102)53(31-45-33-71-39-75-45)77-55(88)34-74-68(103)60(41(3)4)82-62(97)42(5)76-65(100)52(30-44-32-73-48-10-8-7-9-47(44)48)81-64(99)50(15-16-54(69)87)79-63(98)43-11-13-46(14-12-43)104-27-18-72-56(89)35-83-19-21-84(36-57(90)91)23-25-86(38-59(94)95)26-24-85(22-20-83)37-58(92)93/h7-14,32-33,39-42,49-53,60,73H,15-31,34-38H2,1-6H3,(H2,69,87)(H2,70,96)(H,71,75)(H,72,89)(H,74,103)(H,76,100)(H,77,88)(H,78,101)(H,79,98)(H,80,102)(H,81,99)(H,82,97)(H,90,91)(H,92,93)(H,94,95)/t42-,49-,50-,51-,52-,53-,60-/m0/s1
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| InChIKey |
AQLOVZAHQIIXTC-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