General Information of the Compound
| Compound ID |
CP0920740
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,58S)-4-((2S,5S,8R,11S,14S,17S,20S,26S)-11-((1H-indol-3-yl)methyl)-30-amino-26-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((2S,5S,8S,11S,14S,17S,20S)-24-amino-5,8,11,14,17-pentakis(4-aminobutyl)-20-carbamoyl-1-hydroxy-3,6,9,12,15,18-hexaoxo-4,7,10,13,16,19-hexaazatetracosan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-20-(4-aminobutyl)-5,17-di-sec-butyl-14-isobutyl-8-(mercaptomethyl)-3,6,9,12,15,18,21,24-octaoxo-1-phenyl-4,7,10,13,16,19,22,25-octaazatriacontan-2-ylcarbamoyl)-43-(2-amino-2-oxoethyl)-58-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-7-(4-aminobutyl)-19,22,31-tris(2-carboxyethyl)-40-(carboxymethyl)-28,49-bis(4-hydroxybenzyl)-52-((R)-1-hydroxyethyl)-34,46-bis(1-hydroxyethyl)-25-isobutyl-37-isopropyl-16-(mercaptomethyl)-10,13-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahenhexacontane-1,61-dioic acid
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| Structure |
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| Formula |
C221H352N58O65S2
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| Molecular Weight |
4925.722
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)O)C(C)C)C(C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C221H352N58O65S2/c1-19-116(9)175(212(336)254-135(52-27-36-82-223)184(308)236-105-166(290)243-147(59-34-43-89-230)218(342)277-90-44-60-161(277)209(333)266-158(109-282)206(330)264-156(107-280)186(310)238-104-165(289)240-120(13)217(341)279-92-46-62-163(279)219(343)278-91-45-61-162(278)210(334)265-157(108-281)205(329)250-141(58-33-42-88-229)192(316)249-140(57-32-41-87-228)191(315)248-139(56-31-40-86-227)190(314)247-138(55-30-39-85-226)189(313)246-137(54-29-38-84-225)187(311)244-134(180(233)304)51-26-35-81-222)272-201(325)149(94-114(5)6)257-199(323)153(98-127-102-235-133-50-25-24-49-131(127)133)260-208(332)160(111-346)268-213(337)176(117(10)20-2)273-202(326)151(95-124-47-22-21-23-48-124)259-194(318)144(73-78-170(296)297)251-188(312)136(53-28-37-83-224)245-182(306)119(12)241-181(305)118(11)242-207(331)159(110-345)267-196(320)145(74-79-171(298)299)252-193(317)143(72-77-169(294)295)253-197(321)148(93-113(3)4)256-198(322)150(96-125-63-67-129(286)68-64-125)258-195(319)146(75-80-172(300)301)255-215(339)179(123(16)285)275-211(335)174(115(7)8)271-204(328)155(101-173(302)303)261-200(324)154(100-164(232)288)263-216(340)178(122(15)284)274-203(327)152(97-126-65-69-130(287)70-66-126)262-214(338)177(121(14)283)270-167(291)106-237-185(309)142(71-76-168(292)293)269-220(344)221(17,18)276-183(307)132(231)99-128-103-234-112-239-128/h21-25,47-50,63-70,102-103,112-123,132,134-163,174-179,235,280-287,345-346H,19-20,26-46,51-62,71-101,104-111,222-231H2,1-18H3,(H2,232,288)(H2,233,304)(H,234,239)(H,236,308)(H,237,309)(H,238,310)(H,240,289)(H,241,305)(H,242,331)(H,243,290)(H,244,311)(H,245,306)(H,246,313)(H,247,314)(H,248,315)(H,249,316)(H,250,329)(H,251,312)(H,252,317)(H,253,321)(H,254,336)(H,255,339)(H,256,322)(H,257,323)(H,258,319)(H,259,318)(H,260,332)(H,261,324)(H,262,338)(H,263,340)(H,264,330)(H,265,334)(H,266,333)(H,267,320)(H,268,337)(H,269,344)(H,270,291)(H,271,328)(H,272,325)(H,273,326)(H,274,327)(H,275,335)(H,276,307)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)/t116-,117-,118-,119-,120-,121+,122?,123?,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,174-,175-,176-,177-,178-,179-/m0/s1
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| InChIKey |
QCCLHPVSLRITMY-WGCRNCNPSA-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