General Information of the Compound
| Compound ID |
CP0962293
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| Compound Name |
18-[2-[2-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-24-amino-3-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-12-(3-amino-3-oxo-propyl)-21-(3-guanidinopropyl)-6-(hydroxymethyl)-9,15-bis(1H-imidazol-5-ylmethyl)-18-methyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C189H300N58O51S2
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| Molecular Weight |
4264.968
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C189H300N58O51S2/c1-12-103(5)151(179(290)229-126(51-38-70-213-189(202)203)182(293)245-73-40-54-138(245)176(287)240-150(102(3)4)177(288)216-92-143(257)223-121(48-35-67-210-186(196)197)163(274)230-127(156(193)267)82-110-42-27-26-28-43-110)239-144(258)94-215-161(272)120(47-34-66-209-185(194)195)222-142(256)93-217-178(289)153(107(9)249)242-170(281)128(83-111-57-59-115(252)60-58-111)233-167(278)129(84-112-89-214-118-45-32-31-44-116(112)118)231-158(269)106(8)221-174(285)136-52-39-74-246(136)183(294)133(87-140(192)254)236-180(291)152(104(6)13-2)241-171(282)132(88-149(265)266)235-175(286)137-53-41-75-247(137)184(295)155(109(11)251)244-165(276)123(50-37-69-212-188(200)201)228-181(292)154(108(10)250)243-166(277)125(62-64-148(263)264)227-173(284)135-97-300-99-146(260)224-119(160(271)208-72-77-297-79-81-298-80-78-296-76-71-207-141(255)55-29-24-22-20-18-16-14-15-17-19-21-23-25-30-56-147(261)262)46-33-65-206-145(259)98-299-96-117(190)159(270)225-122(49-36-68-211-187(198)199)162(273)220-105(7)157(268)232-130(85-113-90-204-100-218-113)168(279)226-124(61-63-139(191)253)164(275)234-131(86-114-91-205-101-219-114)169(280)237-134(95-248)172(283)238-135/h26-28,31-32,42-45,57-60,89-91,100-109,117,119-138,150-155,214,248-252H,12-25,29-30,33-41,46-56,61-88,92-99,190H2,1-11H3,(H2,191,253)(H2,192,254)(H2,193,267)(H,204,218)(H,205,219)(H,206,259)(H,207,255)(H,208,271)(H,215,272)(H,216,288)(H,217,289)(H,220,273)(H,221,285)(H,222,256)(H,223,257)(H,224,260)(H,225,270)(H,226,279)(H,227,284)(H,228,292)(H,229,290)(H,230,274)(H,231,269)(H,232,268)(H,233,278)(H,234,275)(H,235,286)(H,236,291)(H,237,280)(H,238,283)(H,239,258)(H,240,287)(H,241,282)(H,242,281)(H,243,277)(H,244,276)(H,261,262)(H,263,264)(H,265,266)(H4,194,195,209)(H4,196,197,210)(H4,198,199,211)(H4,200,201,212)(H4,202,203,213)/t103-,104-,105-,106-,107+,108+,109+,117-,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,150-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
AHXQJQLAGMCZNU-BCBPCKDJSA-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