General Information of the Compound
| Compound ID |
CP0964990
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,9S,15S,18S,21S,24R,33R)-24-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(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]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-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]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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| Structure |
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| Formula |
C200H318N60O57S3
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| Molecular Weight |
4571.308
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| Canonical SMILES |
CC[C@H](C)[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](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C200H318N60O57S3/c1-10-111(4)162(254-181(298)140(95-160(281)282)249-185(302)146-53-40-79-260(146)194(311)165(115(8)265)257-175(292)129(50-36-73-224-199(211)212)242-191(308)164(114(7)264)256-176(293)131(62-64-159(279)280)239-174(291)132(67-88-318-9)241-182(299)142(103-262)251-179(296)139(93-120-98-216-109-231-120)248-173(290)130(61-63-148(202)267)240-178(295)138(92-119-97-215-108-230-119)245-167(284)112(5)232-171(288)128(49-35-72-223-198(209)210)238-168(285)123(201)102-261)190(307)250-141(94-149(203)268)193(310)259-78-38-52-145(259)186(303)252-144-105-319-106-156(275)218-69-32-46-125(169(286)220-76-83-317-87-85-315-81-66-151(270)219-75-82-316-86-84-314-80-65-150(269)217-68-31-30-45-134(195(312)313)236-152(271)55-26-21-19-17-15-13-11-12-14-16-18-20-22-27-56-158(277)278)235-157(276)107-320-104-143(183(300)243-133(51-37-74-225-200(213)214)192(309)258-77-39-54-147(258)187(304)253-161(110(2)3)188(305)228-100-154(273)234-127(48-34-71-222-197(207)208)172(289)244-135(166(204)283)89-116-41-24-23-25-42-116)237-155(274)99-227-170(287)126(47-33-70-221-196(205)206)233-153(272)101-229-189(306)163(113(6)263)255-180(297)136(90-117-57-59-121(266)60-58-117)246-177(294)137(247-184(144)301)91-118-96-226-124-44-29-28-43-122(118)124/h23-25,28-29,41-44,57-60,96-98,108-115,123,125-147,161-165,226,261-266H,10-22,26-27,30-40,45-56,61-95,99-107,201H2,1-9H3,(H2,202,267)(H2,203,268)(H2,204,283)(H,215,230)(H,216,231)(H,217,269)(H,218,275)(H,219,270)(H,220,286)(H,227,287)(H,228,305)(H,229,306)(H,232,288)(H,233,272)(H,234,273)(H,235,276)(H,236,271)(H,237,274)(H,238,285)(H,239,291)(H,240,295)(H,241,299)(H,242,308)(H,243,300)(H,244,289)(H,245,284)(H,246,294)(H,247,301)(H,248,290)(H,249,302)(H,250,307)(H,251,296)(H,252,303)(H,253,304)(H,254,298)(H,255,297)(H,256,293)(H,257,292)(H,277,278)(H,279,280)(H,281,282)(H,312,313)(H4,205,206,221)(H4,207,208,222)(H4,209,210,223)(H4,211,212,224)(H4,213,214,225)/t111-,112-,113+,114+,115+,123-,125+,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,161-,162-,163-,164-,165-/m0/s1
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| InChIKey |
DHNPSEMRAFZNLH-DKEVERLPSA-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