General Information of the Compound
| Compound ID |
CP0949456
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| Compound Name |
2,2',2''-(10-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-29-(aminomethyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,31,40-decaoxo-33,36-dioxa-2-thia-6,9,12,15,18,21,24,27,30,39-decaazahentetracontan-41-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C68H108N20O20S
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| Molecular Weight |
1557.799
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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)C(CN)NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C68H108N20O20S/c1-40(2)27-49(65(103)80-47(61(71)99)13-26-109-6)82-66(104)51(29-44-32-72-39-76-44)78-54(90)33-75-68(106)60(41(3)4)84-62(100)42(5)77-64(102)50(28-43-31-74-46-10-8-7-9-45(43)46)83-63(101)48(11-12-53(70)89)81-67(105)52(30-69)79-56(92)38-108-25-24-107-23-14-73-55(91)34-85-15-17-86(35-57(93)94)19-21-88(37-59(97)98)22-20-87(18-16-85)36-58(95)96/h7-10,31-32,39-42,47-52,60,74H,11-30,33-38,69H2,1-6H3,(H2,70,89)(H2,71,99)(H,72,76)(H,73,91)(H,75,106)(H,77,102)(H,78,90)(H,79,92)(H,80,103)(H,81,105)(H,82,104)(H,83,101)(H,84,100)(H,93,94)(H,95,96)(H,97,98)/t42-,47-,48-,49-,50-,51-,52?,60-/m0/s1
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| InChIKey |
SLQJDDATVYUCCH-GCWBXJNRSA-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