General Information of the Compound
| Compound ID |
CP0940791
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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)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,37,46-decaoxo-30,33-dioxa-2-thia-6,9,12,15,18,21,24,27,36,45-decaazaheptatetracontan-47-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C73H117N19O20S
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| Molecular Weight |
1612.919
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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)COCCOCCNC(=O)CCCCCCCNC(=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/C73H117N19O20S/c1-46(2)34-55(71(108)85-53(67(75)104)19-33-113-6)86-72(109)57(36-50-38-76-45-81-50)84-60(95)39-80-73(110)66(47(3)4)88-68(105)48(5)82-70(107)56(35-49-37-79-52-15-12-11-14-51(49)52)87-69(106)54(17-18-58(74)93)83-62(97)44-112-32-31-111-30-21-78-59(94)16-10-8-7-9-13-20-77-61(96)40-89-22-24-90(41-63(98)99)26-28-92(43-65(102)103)29-27-91(25-23-89)42-64(100)101/h11-12,14-15,37-38,45-48,53-57,66,79H,7-10,13,16-36,39-44H2,1-6H3,(H2,74,93)(H2,75,104)(H,76,81)(H,77,96)(H,78,94)(H,80,110)(H,82,107)(H,83,97)(H,84,95)(H,85,108)(H,86,109)(H,87,106)(H,88,105)(H,98,99)(H,100,101)(H,102,103)/t48-,53-,54-,55-,56-,57-,66-/m0/s1
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| InChIKey |
MDMRFAZFLLUMSU-BDTBCGMHSA-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