General Information of the Compound
| Compound ID |
CP0964138
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S)-1-((3R,6S,9S,12S,15S,18S,21S,24R)-15-((1H-imidazol-5-yl)methyl)-6-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-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-20-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazahenicosan-18-ylcarbamoyl)-18-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,21-diisobutyl-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)-17-((1H-indol-3-yl)methyl)-23-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(4-aminobutyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-14-(2-amino-2-oxoethyl)-20-(2-carboxyethyl)-11-(3-guanidinopropyl)-5,8-bis(4-hydroxybenzyl)-2-methyl-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-26-oic acid
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| Formula |
C191H287N57O53S2
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| Molecular Weight |
4293.877
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)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)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C191H287N57O53S2/c1-96(2)75-127-170(284)222-119(34-22-70-212-190(202)203)164(278)238-134(83-108-88-206-95-216-108)175(289)236-132(81-106-45-53-112(254)54-46-106)172(286)231-128(76-97(3)4)171(285)239-136(85-146(196)257)177(291)244-140(180(294)233-129(77-98(5)6)178(292)245-154(102(10)250)184(298)228-120(35-23-71-213-191(204)205)161(275)224-121(55-59-144(194)255)165(279)221-117(32-20-68-210-188(198)199)162(276)230-126(155(197)269)78-103-39-47-109(251)48-40-103)92-303-94-149(260)209-66-18-17-65-208-148(259)93-302-91-139(179(293)232-127)243-157(271)100(8)217-168(282)130(79-104-41-49-110(252)50-42-104)235-173(287)131(80-105-43-51-111(253)52-44-105)234-163(277)118(33-21-69-211-189(200)201)223-176(290)135(84-145(195)256)240-174(288)133(82-107-87-214-114-28-12-11-27-113(107)114)237-167(281)123(57-61-151(263)264)225-166(280)124(58-62-152(265)266)227-183(297)143-38-26-74-248(143)187(301)138(90-249)242-156(270)99(7)218-169(283)137(86-153(267)268)241-160(274)116(29-13-15-63-192)220-147(258)89-215-181(295)141-36-24-72-246(141)185(299)101(9)219-159(273)122(56-60-150(261)262)226-182(296)142-37-25-73-247(142)186(300)125(30-14-16-64-193)229-158(272)115-31-19-67-207-115/h11-12,27-28,39-54,87-88,95-102,115-143,154,207,214,249-254H,13-26,29-38,55-86,89-94,192-193H2,1-10H3,(H2,194,255)(H2,195,256)(H2,196,257)(H2,197,269)(H,206,216)(H,208,259)(H,209,260)(H,215,295)(H,217,282)(H,218,283)(H,219,273)(H,220,258)(H,221,279)(H,222,284)(H,223,290)(H,224,275)(H,225,280)(H,226,296)(H,227,297)(H,228,298)(H,229,272)(H,230,276)(H,231,286)(H,232,293)(H,233,294)(H,234,277)(H,235,287)(H,236,289)(H,237,281)(H,238,278)(H,239,285)(H,240,288)(H,241,274)(H,242,270)(H,243,271)(H,244,291)(H,245,292)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,198,199,210)(H4,200,201,211)(H4,202,203,212)(H4,204,205,213)/t99-,100-,101-,102+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,154-/m0/s1
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| InChIKey |
XONBLDFRXWTCMK-ZLJJRRBVSA-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