General Information of the Compound
| Compound ID |
CP0888492
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| Compound Name |
N-[4-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-l-yl]-3-carboxypropionyl]amino]acetyl]amino]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 |
C70H101N19O20S
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| Molecular Weight |
1560.758
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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)[C@@H](CC(=O)O)N2CCN(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/C70H101N19O20S/c1-39(2)27-50(67(106)81-48(62(72)101)17-26-110-6)83-68(107)52(29-45-32-73-38-77-45)80-56(92)34-76-70(109)61(40(3)4)85-63(102)41(5)78-66(105)51(28-43-31-74-47-10-8-7-9-46(43)47)84-65(104)49(15-16-54(71)90)82-64(103)42-11-13-44(14-12-42)79-55(91)33-75-69(108)53(30-57(93)94)89-24-22-87(36-59(97)98)20-18-86(35-58(95)96)19-21-88(23-25-89)37-60(99)100/h7-14,31-32,38-41,48-53,61,74H,15-30,33-37H2,1-6H3,(H2,71,90)(H2,72,101)(H,73,77)(H,75,108)(H,76,109)(H,78,105)(H,79,91)(H,80,92)(H,81,106)(H,82,103)(H,83,107)(H,84,104)(H,85,102)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t41-,48-,49-,50-,51-,52-,53+,61-/m0/s1
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| InChIKey |
LAHSJELLEIQEJU-FDCKRDMRSA-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