General Information of the Compound
| Compound ID |
CP0959633
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| Compound Name |
(3S,6S,9S,49S,52S,55S,59S,62S,65S,68S,71S,74S,80S,83S,87S,91S,94S,97S,100S,103S,106S,109S,112S,115S,121S)-62-((1H-indol-3-yl)methyl)-121-((S)-2-acetamido-4-methylpentanamido)-3-((S)-1-amino-1,5-dioxoicosan-4-ylcarbamoyl)-94-(3-amino-3-oxopropyl)-9,49,106-tris(4-aminobutyl)-91-sec-butyl-71-butyl-6,80,109,115-tetrakis(2-carboxyethyl)-52,100,112-tris(3-guanidinopropyl)-65-((R)-1-hydroxyethyl)-59,68-bis(hydroxymethyl)-103-isopropyl-55,83,87,97-tetramethyl-74-(2-(methylthio)ethyl)-5,8,11,48,51,54,58,61,64,67,70,73,76,79,82,86,90,93,96,99,102,105,108,111,114,117,120-heptacosaoxo-14,17,20,23,26,29,32,35,38,41,44-undecaoxa-4,7,10,47,50,53,57,60,63,66,69,72,75,78,81,85,89,92,95,98,101,104,107,110,113,116,119-heptacosaazatricosahectane-1,123-dicarboxylic acid
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| Formula |
C186H323N45O59S
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| Molecular Weight |
4165.953
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
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| InChI |
InChI=1S/C186H323N45O59S/c1-16-19-21-22-23-24-25-26-27-28-29-30-31-52-143(236)123(53-61-144(190)237)213-172(268)135(58-66-152(248)249)224-174(270)137(60-68-154(252)253)222-167(263)125(47-35-38-72-188)210-146(239)69-78-280-80-82-282-84-86-284-88-90-286-92-94-288-96-98-290-99-97-289-95-93-287-91-89-285-87-85-283-83-81-281-79-77-198-162(258)124(46-34-37-71-187)217-168(264)129(50-41-75-200-185(194)195)214-159(255)116(11)105-204-165(261)141(109-232)227-179(275)140(102-120-106-202-122-45-33-32-43-121(120)122)226-183(279)157(118(13)234)231-180(276)142(110-233)228-170(266)126(44-20-17-2)218-175(271)138(70-100-291-15)212-148(241)108-206-163(259)131(55-63-149(242)243)215-160(256)115(10)104-203-158(254)114(9)103-205-181(277)156(113(8)18-3)230-177(273)134(54-62-145(191)238)216-161(257)117(12)208-166(262)128(49-40-74-199-184(192)193)225-182(278)155(112(6)7)229-176(272)127(48-36-39-73-189)219-173(269)136(59-67-153(250)251)223-169(265)130(51-42-76-201-186(196)197)220-171(267)133(57-65-151(246)247)211-147(240)107-207-164(260)132(56-64-150(244)245)221-178(274)139(101-111(4)5)209-119(14)235/h32-33,43,45,106,111-118,123-142,155-157,202,232-234H,16-31,34-42,44,46-105,107-110,187-189H2,1-15H3,(H2,190,237)(H2,191,238)(H,198,258)(H,203,254)(H,204,261)(H,205,277)(H,206,259)(H,207,260)(H,208,262)(H,209,235)(H,210,239)(H,211,240)(H,212,241)(H,213,268)(H,214,255)(H,215,256)(H,216,257)(H,217,264)(H,218,271)(H,219,269)(H,220,267)(H,221,274)(H,222,263)(H,223,265)(H,224,270)(H,225,278)(H,226,279)(H,227,275)(H,228,266)(H,229,272)(H,230,273)(H,231,276)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/t113-,114-,115-,116-,117-,118+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,155-,156-,157-/m0/s1
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| InChIKey |
DVLZKZHOEQOLOQ-HYZQQMERSA-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