General Information of the Compound
| Compound ID |
CP0958644
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| Compound Name |
2,2',2''-(10-((5S,8S,11S,17S,20S,23S,26S,52S)-11-((1H-imidazol-5-yl)methyl)-52-((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-30,33,39,42-tetraoxa-2-thia-6,9,12,15,18,21,24,27,36,45-decaazaheptatetracontan-47-ylcarbamoyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,37,46,49,54-dodecaoxo-30,33,39,42-tetraoxa-2-thia-6,9,12,15,18,21,24,27,36,45,48,53-dodecaazapentapentacontan-55-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C135H211N37O41S2
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| Molecular Weight |
3072.525
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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)COCCOCCNC(=O)CNC(=O)CC[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C135H211N37O41S2/c1-79(2)55-98(130(200)161-93(121(138)191)27-53-214-11)163-132(202)102(59-87-63-140-77-152-87)159-109(178)67-150-134(204)119(81(5)6)167-123(193)83(9)154-128(198)100(57-85-61-146-91-19-15-13-17-89(85)91)165-126(196)96(21-24-104(136)173)157-114(183)75-212-51-47-208-43-31-144-112(181)73-210-49-45-206-41-29-142-107(176)65-148-106(175)26-23-95(156-111(180)69-169-33-35-170(70-116(185)186)37-39-172(72-118(189)190)40-38-171(36-34-169)71-117(187)188)125(195)149-66-108(177)143-30-42-207-46-50-211-74-113(182)145-32-44-209-48-52-213-76-115(184)158-97(22-25-105(137)174)127(197)166-101(58-86-62-147-92-20-16-14-18-90(86)92)129(199)155-84(10)124(194)168-120(82(7)8)135(205)151-68-110(179)160-103(60-88-64-141-78-153-88)133(203)164-99(56-80(3)4)131(201)162-94(122(139)192)28-54-215-12/h13-20,61-64,77-84,93-103,119-120,146-147H,21-60,65-76H2,1-12H3,(H2,136,173)(H2,137,174)(H2,138,191)(H2,139,192)(H,140,152)(H,141,153)(H,142,176)(H,143,177)(H,144,181)(H,145,182)(H,148,175)(H,149,195)(H,150,204)(H,151,205)(H,154,198)(H,155,199)(H,156,180)(H,157,183)(H,158,184)(H,159,178)(H,160,179)(H,161,200)(H,162,201)(H,163,202)(H,164,203)(H,165,196)(H,166,197)(H,167,193)(H,168,194)(H,185,186)(H,187,188)(H,189,190)/t83-,84-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,119-,120-/m0/s1
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| InChIKey |
NPMXSJMECGXMFJ-HZDOSIDESA-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