General Information of the Compound
| Compound ID |
CP0955285
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,37S,40S,43R,48R,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84R)-43-amino-22-(4-aminobutyl)-57-(2-carboxyethyl)-19,37-bis(carboxymethyl)-48-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-84-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-4-guanidino-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-40,66-bis(3-guanidinopropyl)-69-[(1R)-1-hydroxyethyl]-13,28-bis(hydroxymethyl)-60,78-bis[(4-hydroxyphenyl)methyl]-7,16,54-triisobutyl-72-isopropyl-10,31-dimethyl-63,75,81-tris[(1S)-1-methylpropyl]-25-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,49,52,55,58,61,64,67,70,73,76,79,82-pentacosaoxo-1,2,45,46-tetrathia-5,8,11,14,17,20,23,26,29,32,35,38,41,50,53,56,59,62,65,68,71,74,77,80,83-pentacosazacyclopentaoctacontane-4-carboxylic acid
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| Formula |
C184H301N53O56S5
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| Molecular Weight |
4312.082
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
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| InChI |
InChI=1S/C184H301N53O56S5/c1-24-92(16)141-175(286)215-112(44-36-63-200-184(195)196)159(270)237-144(98(22)243)178(289)233-140(91(14)15)174(285)236-143(94(18)26-3)176(287)222-121(70-100-47-51-103(245)52-48-100)166(277)235-142(93(17)25-2)177(288)230-131(172(283)206-97(21)147(258)225-127(79-240)170(281)228-128(80-241)169(280)211-110(42-34-61-198-182(191)192)155(266)223-124(179(290)291)71-101-74-201-107-39-28-27-37-104(101)107)84-297-298-85-132(180(292)293)231-163(274)117(66-87(6)7)216-146(257)96(20)205-167(278)125(77-238)227-161(272)118(67-88(8)9)218-164(275)123(73-138(254)255)221-152(263)108(40-30-32-59-186)210-158(269)115(57-64-294-23)213-168(279)126(78-239)224-145(256)95(19)204-133(246)75-202-150(261)122(72-137(252)253)220-153(264)109(41-33-60-197-181(189)190)208-149(260)106(188)82-295-296-83-130(151(262)203-76-134(247)207-116(65-86(4)5)160(271)212-114(54-56-136(250)251)156(267)219-120(165(276)234-141)69-99-45-49-102(244)50-46-99)229-162(273)119(68-89(10)11)217-154(265)111(43-35-62-199-183(193)194)214-173(284)139(90(12)13)232-171(282)129(81-242)226-157(268)113(53-55-135(248)249)209-148(259)105(187)38-29-31-58-185/h27-28,37,39,45-52,74,86-98,105-106,108-132,139-144,201,238-245H,24-26,29-36,38,40-44,53-73,75-85,185-188H2,1-23H3,(H,202,261)(H,203,262)(H,204,246)(H,205,278)(H,206,283)(H,207,247)(H,208,260)(H,209,259)(H,210,269)(H,211,280)(H,212,271)(H,213,279)(H,214,284)(H,215,286)(H,216,257)(H,217,265)(H,218,275)(H,219,267)(H,220,264)(H,221,263)(H,222,287)(H,223,266)(H,224,256)(H,225,258)(H,226,268)(H,227,272)(H,228,281)(H,229,273)(H,230,288)(H,231,274)(H,232,282)(H,233,289)(H,234,276)(H,235,277)(H,236,285)(H,237,270)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,290,291)(H,292,293)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t92-,93-,94-,95-,96-,97-,98+,105-,106-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,139-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
GVNXNINJEDREKA-VSSDWAGESA-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