General Information of the Compound
| Compound ID |
CP0966166
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| Compound Name |
(6S,9S,12S,15S,18S)-6-((S)-1-((3R,6S,9S,12S,15S,18S,21S,24R)-9-((1H-imidazol-5-yl)methyl)-3-((6S,9S,12S,15S,18S,21S,24S)-1,26-diamino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-21-isobutyl-18-isopropyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22-heptaazahexacosan-24-ylcarbamoyl)-12-(3-guanidinopropyl)-6-(4-hydroxybenzyl)-18-(hydroxymethyl)-15-isobutyl-21-methyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-1-amino-18-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-9-(2-amino-2-oxoethyl)-15-(2-carboxyethyl)-1-imino-12-isobutyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazahenicosan-21-oic acid
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| Formula |
C179H281N55O55S2
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| Molecular Weight |
4147.681
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
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| InChI |
InChI=1S/C179H281N55O55S2/c1-15-90(10)140(184)170(284)215-111(27-16-17-57-180)174(288)233-65-25-33-127(233)168(282)212-108(49-54-136(249)250)146(260)205-93(13)173(287)232-64-24-32-126(232)167(281)201-78-132(244)206-106(48-53-135(247)248)151(265)225-121(76-139(255)256)155(269)203-92(12)145(259)227-123(80-236)175(289)234-66-26-34-128(234)169(283)213-110(51-56-138(253)254)153(267)211-109(50-55-137(251)252)154(268)217-114(68-87(4)5)157(271)223-119(74-130(182)242)161(275)209-103(29-21-61-198-177(188)189)149(263)220-116(71-96-37-43-100(239)44-38-96)158(272)228-124-81-290-83-133(245)195-58-18-19-59-196-134(246)84-291-82-125(229-159(273)117(72-97-39-45-101(240)46-40-97)221-160(274)118(73-98-77-194-85-202-98)222-150(264)104(30-22-62-199-178(190)191)208-156(270)113(67-86(2)3)219-164(278)122(79-235)226-144(258)91(11)204-165(124)279)166(280)224-120(75-131(183)243)162(276)218-115(69-88(6)7)163(277)230-141(89(8)9)171(285)231-142(94(14)237)172(286)214-105(31-23-63-200-179(192)193)147(261)210-107(47-52-129(181)241)152(266)207-102(28-20-60-197-176(186)187)148(262)216-112(143(185)257)70-95-35-41-99(238)42-36-95/h35-46,77,85-94,102-128,140-142,235-240H,15-34,47-76,78-84,180,184H2,1-14H3,(H2,181,241)(H2,182,242)(H2,183,243)(H2,185,257)(H,194,202)(H,195,245)(H,196,246)(H,201,281)(H,203,269)(H,204,279)(H,205,260)(H,206,244)(H,207,266)(H,208,270)(H,209,275)(H,210,261)(H,211,267)(H,212,282)(H,213,283)(H,214,286)(H,215,284)(H,216,262)(H,217,268)(H,218,276)(H,219,278)(H,220,263)(H,221,274)(H,222,264)(H,223,271)(H,224,280)(H,225,265)(H,226,258)(H,227,259)(H,228,272)(H,229,273)(H,230,277)(H,231,285)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,186,187,197)(H4,188,189,198)(H4,190,191,199)(H4,192,193,200)/t90-,91-,92-,93-,94+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,140-,141-,142-/m0/s1
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| InChIKey |
NMZVIWOTEADWGH-VQULWNMGSA-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