General Information of the Compound
| Compound ID |
CP0943486
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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-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-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 |
C143H227N37O33S2
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| Molecular Weight |
3056.749
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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)CCCCCCCNC(=O)CCCCCCCNC(=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)NCCCCCCCC(=O)NCCCCCCCC(=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/C143H227N37O33S2/c1-87(2)67-106(138(208)169-101(129(146)199)51-65-214-11)171-140(210)110(71-95-75-148-85-160-95)167-121(190)79-158-142(212)127(89(5)6)175-131(201)91(9)162-136(206)108(69-93-73-154-99-39-31-29-37-97(93)99)173-134(204)104(45-48-112(144)181)164-117(186)43-27-19-15-21-33-53-150-114(183)41-25-17-13-23-35-55-152-119(188)77-156-116(185)50-47-103(166-123(192)81-177-57-59-178(82-124(193)194)61-63-180(84-126(197)198)64-62-179(60-58-177)83-125(195)196)133(203)157-78-120(189)153-56-36-24-14-18-26-42-115(184)151-54-34-22-16-20-28-44-118(187)165-105(46-49-113(145)182)135(205)174-109(70-94-74-155-100-40-32-30-38-98(94)100)137(207)163-92(10)132(202)176-128(90(7)8)143(213)159-80-122(191)168-111(72-96-76-149-86-161-96)141(211)172-107(68-88(3)4)139(209)170-102(130(147)200)52-66-215-12/h29-32,37-40,73-76,85-92,101-111,127-128,154-155H,13-28,33-36,41-72,77-84H2,1-12H3,(H2,144,181)(H2,145,182)(H2,146,199)(H2,147,200)(H,148,160)(H,149,161)(H,150,183)(H,151,184)(H,152,188)(H,153,189)(H,156,185)(H,157,203)(H,158,212)(H,159,213)(H,162,206)(H,163,207)(H,164,186)(H,165,187)(H,166,192)(H,167,190)(H,168,191)(H,169,208)(H,170,209)(H,171,210)(H,172,211)(H,173,204)(H,174,205)(H,175,201)(H,176,202)(H,193,194)(H,195,196)(H,197,198)/t91-,92-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,127-,128-/m0/s1
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| InChIKey |
SDOKWJOKNUSDMN-GKGWRBPTSA-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