General Information of the Compound
| Compound ID |
CP0873022
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| Compound Name |
N-[[3beta,5beta,12alpha)-3-[[[4,7,10-Tris[carboxymethyl)-1,4,7,10-tetraazacyclododec-l-yl]acetyl]amino]-glycyl-4-aminobenzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-phenylalanyl-L-methioninamide
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| Structure |
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| Formula |
C71H97N19O18S
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| Molecular Weight |
1536.739
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)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(NC(=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/C71H97N19O18S/c1-42(2)63(71(108)77-36-58(93)81-55(32-48-34-74-41-78-48)70(107)84-53(30-44-10-6-5-7-11-44)69(106)82-51(64(73)101)20-29-109-4)86-65(102)43(3)79-68(105)54(31-46-33-75-50-13-9-8-12-49(46)50)85-67(104)52(18-19-56(72)91)83-66(103)45-14-16-47(17-15-45)80-57(92)35-76-59(94)37-87-21-23-88(38-60(95)96)25-27-90(40-62(99)100)28-26-89(24-22-87)39-61(97)98/h5-17,33-34,41-43,51-55,63,75H,18-32,35-40H2,1-4H3,(H2,72,91)(H2,73,101)(H,74,78)(H,76,94)(H,77,108)(H,79,105)(H,80,92)(H,81,93)(H,82,106)(H,83,103)(H,84,107)(H,85,104)(H,86,102)(H,95,96)(H,97,98)(H,99,100)/t43-,51-,52-,53-,54-,55-,63-/m0/s1
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| InChIKey |
BZDUDYQONYSTRB-YOXYJPSXSA-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