General Information of the Compound
| Compound ID |
CP0964700
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| Compound Name |
3,3',3''-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,52R,55S,58S,61S,64S,69aS)-30-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-33-((1H-imidazol-5-yl)methyl)-1,41-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-30-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1,41-diimino-21,27-diisobutyl-18-isopropyl-8,11,14,17,20,23,26,29,32,35-decaoxo-2,7,10,13,16,19,22,25,28,31,34,40-dodecaazahentetracontan-36-ylcarbamoyl)-52-((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)pyrrolidine-2-carboxamido)-12-(2-amino-2-oxoethyl)-58-(carboxymethyl)-15-(3-guanidinopropyl)-18,21-bis(4-hydroxybenzyl)-27,64-bis(hydroxymethyl)-9-isobutyl-24,61-dimethyl-1,4,7,10,13,16,19,22,25,28,34,48,53,56,59,62,65-heptadecaoxohexahexacontahydro-1H-pyrrolo[2,1-g<sub>1</sub>][1,50,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,53,65]dithiaheptadecaazacycloheptahexacontine-3,6,55-triyl)tripropanoic acid
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| Formula |
C193H301N55O56S2
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| Molecular Weight |
4351.994
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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)N[C@H]1CSCC(=O)NCCCCCCCCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)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](CO)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](CC(C)C)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](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C193H301N55O56S2/c1-15-101(10)153(198)184(299)228-124(34-23-24-68-194)188(303)247-76-32-40-141(247)181(296)225-120(59-64-148(261)262)159(274)218-104(13)187(302)246-75-31-39-140(246)183(298)243-139-93-306-95-147(260)210-70-26-22-20-18-16-17-19-21-25-69-209-146(259)94-305-92-138(179(294)221-117(37-29-73-213-192(204)205)163(278)236-132(85-110-89-208-96-215-110)174(289)235-131(84-109-48-56-114(255)57-49-109)172(287)231-127(79-98(4)5)171(286)238-134(87-145(197)258)176(291)232-128(80-99(6)7)177(292)244-154(100(8)9)185(300)245-155(105(14)251)186(301)227-118(38-30-74-214-193(206)207)160(275)222-119(58-63-143(195)256)164(279)219-115(35-27-71-211-190(200)201)161(276)229-125(156(199)271)81-106-42-50-111(252)51-43-106)242-178(293)136(90-249)240-157(272)102(11)216-168(283)129(82-107-44-52-112(253)53-45-107)234-173(288)130(83-108-46-54-113(254)55-47-108)233-162(277)116(36-28-72-212-191(202)203)220-175(290)133(86-144(196)257)237-170(285)126(78-97(2)3)230-166(281)121(60-65-149(263)264)223-165(280)123(62-67-151(267)268)226-182(297)142-41-33-77-248(142)189(304)137(91-250)241-158(273)103(12)217-169(284)135(88-152(269)270)239-167(282)122(224-180(139)295)61-66-150(265)266/h42-57,89,96-105,115-142,153-155,249-255H,15-41,58-88,90-95,194,198H2,1-14H3,(H2,195,256)(H2,196,257)(H2,197,258)(H2,199,271)(H,208,215)(H,209,259)(H,210,260)(H,216,283)(H,217,284)(H,218,274)(H,219,279)(H,220,290)(H,221,294)(H,222,275)(H,223,280)(H,224,295)(H,225,296)(H,226,297)(H,227,301)(H,228,299)(H,229,276)(H,230,281)(H,231,287)(H,232,291)(H,233,277)(H,234,288)(H,235,289)(H,236,278)(H,237,285)(H,238,286)(H,239,282)(H,240,272)(H,241,273)(H,242,293)(H,243,298)(H,244,292)(H,245,300)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H4,200,201,211)(H4,202,203,212)(H4,204,205,213)(H4,206,207,214)/t101-,102-,103-,104-,105+,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-,153-,154-,155-/m0/s1
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| InChIKey |
IWFAUXNRRPBZAA-NOWUSWLQSA-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