General Information of the Compound
| Compound ID |
CP0850091
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| Compound Name |
(4S,7S,23S,26S)-7,23-bis((S)-2-((S)-2-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carboxamido)-3-(4-methoxyphenyl)propanamido)-3-(naphthalen-2-yl)propanamido)-4,26-bis((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,23-dimethyl-6,13,17,24-tetraoxo-15-oxa-5,12,18,25-tetraazanonacosane-1,29-dioic acid
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| Structure |
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| Formula |
C154H202N36O43S2
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| Molecular Weight |
3309.653
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCNC(=O)COCC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C154H202N36O43S2/c1-79(191)129-149(227)181-111(67-91-71-165-97-27-15-13-25-95(91)97)143(221)173-99(41-47-117(155)195)133(211)183-115(77-234-59-53-105(169-81(3)193)137(215)171-101(139(217)187-129)43-49-119(157)197)145(223)175-107(63-83-31-37-93(231-7)38-32-83)141(219)177-109(65-85-29-35-87-21-9-11-23-89(87)61-85)147(225)189-153(5,151(229)185-103(45-51-127(205)206)135(213)179-113(69-121(159)199)131(209)167-73-123(161)201)55-17-19-57-163-125(203)75-233-76-126(204)164-58-20-18-56-154(6,152(230)186-104(46-52-128(207)208)136(214)180-114(70-122(160)200)132(210)168-74-124(162)202)190-148(226)110(66-86-30-36-88-22-10-12-24-90(88)62-86)178-142(220)108(64-84-33-39-94(232-8)40-34-84)176-146(224)116-78-235-60-54-106(170-82(4)194)138(216)172-102(44-50-120(158)198)140(218)188-130(80(2)192)150(228)182-112(68-92-72-166-98-28-16-14-26-96(92)98)144(222)174-100(134(212)184-116)42-48-118(156)196/h9-16,21-40,61-62,71-72,79-80,99-116,129-130,165-166,191-192H,17-20,41-60,63-70,73-78H2,1-8H3,(H2,155,195)(H2,156,196)(H2,157,197)(H2,158,198)(H2,159,199)(H2,160,200)(H2,161,201)(H2,162,202)(H,163,203)(H,164,204)(H,167,209)(H,168,210)(H,169,193)(H,170,194)(H,171,215)(H,172,216)(H,173,221)(H,174,222)(H,175,223)(H,176,224)(H,177,219)(H,178,220)(H,179,213)(H,180,214)(H,181,227)(H,182,228)(H,183,211)(H,184,212)(H,185,229)(H,186,230)(H,187,217)(H,188,218)(H,189,225)(H,190,226)(H,205,206)(H,207,208)/t79-,80-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,129+,130+,153+,154+/m1/s1
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| InChIKey |
KCRQGMKGKIDPSQ-FDBDNZMASA-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