General Information of the Compound
| Compound ID |
CP0893955
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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]-glycyl-glycyl-4-aminobenzoyl-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 |
C70H102N20O19S
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| Molecular Weight |
1559.774
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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(NC(=O)CNC(=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/C70H102N20O19S/c1-40(2)27-51(68(107)82-49(63(72)102)17-26-110-6)84-69(108)53(29-46-31-73-39-78-46)81-57(94)34-77-70(109)62(41(3)4)86-64(103)42(5)79-67(106)52(28-44-30-74-48-10-8-7-9-47(44)48)85-66(105)50(15-16-54(71)91)83-65(104)43-11-13-45(14-12-43)80-56(93)33-75-55(92)32-76-58(95)35-87-18-20-88(36-59(96)97)22-24-90(38-61(100)101)25-23-89(21-19-87)37-60(98)99/h7-14,30-31,39-42,49-53,62,74H,15-29,32-38H2,1-6H3,(H2,71,91)(H2,72,102)(H,73,78)(H,75,92)(H,76,95)(H,77,109)(H,79,106)(H,80,93)(H,81,94)(H,82,107)(H,83,104)(H,84,108)(H,85,105)(H,86,103)(H,96,97)(H,98,99)(H,100,101)/t42-,49-,50-,51-,52-,53-,62-/m0/s1
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| InChIKey |
YAAIOHWATNIQGT-KJYJWOOFSA-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