General Information of the Compound
| Compound ID |
CP0873023
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| Compound Name |
(4-[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]methyl]benzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valylglycyl-L-histidyl-L-1eucyl-L-methioninamide
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| Structure |
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| Formula |
C69H100N18O18S
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| Molecular Weight |
1501.734
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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)NCc1ccc(C(=O)C(=O)CNC(=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/C69H100N18O18S/c1-40(2)27-51(67(103)80-49(63(71)99)17-26-106-6)81-68(104)53(29-46-32-72-39-77-46)79-56(90)34-76-69(105)61(41(3)4)83-64(100)42(5)78-66(102)52(28-45-31-74-48-10-8-7-9-47(45)48)82-65(101)50(15-16-55(70)89)73-30-43-11-13-44(14-12-43)62(98)54(88)33-75-57(91)35-84-18-20-85(36-58(92)93)22-24-87(38-60(96)97)25-23-86(21-19-84)37-59(94)95/h7-14,31-32,39-42,49-53,61,73-74H,15-30,33-38H2,1-6H3,(H2,70,89)(H2,71,99)(H,72,77)(H,75,91)(H,76,105)(H,78,102)(H,79,90)(H,80,103)(H,81,104)(H,82,101)(H,83,100)(H,92,93)(H,94,95)(H,96,97)/t42-,49-,50-,51-,52-,53-,61-/m0/s1
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| InChIKey |
IFWINQSJXWIZTR-RHYSEJEISA-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