General Information of the Compound
| Compound ID |
CP0901788
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| Compound Name |
N-[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]glycyl-4-piperidinecarbonyl-L-glutaminyl-L-tryptophyl-L-alanyl-l-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C67H103N19O18S
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| Molecular Weight |
1494.743
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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)C1CCN(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/C67H103N19O18S/c1-39(2)27-49(65(102)77-47(60(69)97)15-26-105-6)79-66(103)51(29-44-31-70-38-74-44)76-53(88)32-73-67(104)59(40(3)4)81-61(98)41(5)75-64(101)50(28-43-30-71-46-10-8-7-9-45(43)46)80-63(100)48(11-12-52(68)87)78-62(99)42-13-16-86(17-14-42)55(90)33-72-54(89)34-82-18-20-83(35-56(91)92)22-24-85(37-58(95)96)25-23-84(21-19-82)36-57(93)94/h7-10,30-31,38-42,47-51,59,71H,11-29,32-37H2,1-6H3,(H2,68,87)(H2,69,97)(H,70,74)(H,72,89)(H,73,104)(H,75,101)(H,76,88)(H,77,102)(H,78,99)(H,79,103)(H,80,100)(H,81,98)(H,91,92)(H,93,94)(H,95,96)/t41-,47-,48-,49-,50-,51-,59-/m0/s1
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| InChIKey |
QCDSROMYVWBLNM-DGCVPWKFSA-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