General Information of the Compound
| Compound ID |
CP0946364
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,63S)-54-((3S,6S,9S,12S,15S,18S,21S,24S,30S)-15-((1H-indol-3-yl)methyl)-34-amino-24-(4-aminobutyl)-6-benzyl-9,21-di-sec-butyl-1-carboxy-30-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-carboxy-2-hydroxyethylcarbamoyl)pyrrolidine-1-carbonyl)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)-12-(2-carboxyethyl)-18-isobutyl-4,7,10,13,16,19,22,25,28-nonaoxo-5,8,11,14,17,20,23,26,29-nonaazatetratriacontan-3-ylcarbamoyl)-18-(2-amino-2-oxoethyl)-3-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-30,39,42,45-tetrakis(2-carboxyethyl)-21-(carboxymethyl)-84-(2,5-dimethylphenoxy)-12,33-bis(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-36-isobutyl-24-isopropyl-48,51,81,81-tetramethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,60,65,77,80-henicosaoxo-79-oxa-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,59,64,76-icosaazatetraoctacontane-1,63-dicarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C225H336N48O73
|
||||||||||||||||||
| Molecular Weight |
4881.426
|
||||||||||||||||||
| 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](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)[C@@H](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)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C225H336N48O73/c1-21-120(10)183(213(331)250-139(51-35-38-86-226)191(309)235-109-171(287)243-148(53-36-39-87-227)219(337)270-90-42-54-161(270)210(328)262-159(112-275)209(327)261-158(111-274)193(311)237-107-169(285)239-125(15)218(336)272-92-44-56-163(272)221(339)273-93-45-57-164(273)220(338)271-91-43-55-162(271)211(329)263-160(113-276)223(342)343)266-205(323)151(96-117(5)6)254-203(321)155(101-132-105-233-138-50-34-33-49-136(132)138)257-200(318)146(75-83-179(300)301)251-214(332)184(121(11)22-2)267-206(324)153(98-129-47-30-29-31-48-129)256-198(316)145(74-82-178(298)299)247-195(313)140(52-37-41-89-231-167(283)77-69-149(222(340)341)244-168(284)58-32-27-25-23-24-26-28-40-88-232-173(289)114-346-224(344)225(19,20)85-46-94-345-165-97-119(9)59-60-122(165)12)245-189(307)124(14)240-188(306)123(13)241-194(312)142(71-79-175(292)293)246-196(314)143(72-80-176(294)295)248-197(315)144(73-81-177(296)297)249-201(319)150(95-116(3)4)253-202(320)152(99-130-61-65-134(280)66-62-130)255-199(317)147(76-84-180(302)303)252-216(334)187(128(18)279)269-212(330)182(118(7)8)265-208(326)157(104-181(304)305)258-204(322)156(103-166(229)282)260-217(335)186(127(17)278)268-207(325)154(100-131-63-67-135(281)68-64-131)259-215(333)185(126(16)277)264-172(288)110-236-192(310)141(70-78-174(290)291)242-170(286)108-234-190(308)137(228)102-133-106-230-115-238-133/h29-31,33-34,47-50,59-68,97,105-106,115-118,120-121,123-128,137,139-164,182-187,233,274-281H,21-28,32,35-46,51-58,69-96,98-104,107-114,226-228H2,1-20H3,(H2,229,282)(H,230,238)(H,231,283)(H,232,289)(H,234,308)(H,235,309)(H,236,310)(H,237,311)(H,239,285)(H,240,306)(H,241,312)(H,242,286)(H,243,287)(H,244,284)(H,245,307)(H,246,314)(H,247,313)(H,248,315)(H,249,319)(H,250,331)(H,251,332)(H,252,334)(H,253,320)(H,254,321)(H,255,317)(H,256,316)(H,257,318)(H,258,322)(H,259,333)(H,260,335)(H,261,327)(H,262,328)(H,263,329)(H,264,288)(H,265,326)(H,266,323)(H,267,324)(H,268,325)(H,269,330)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,340,341)(H,342,343)/t120-,121-,123-,124-,125-,126?,127?,128+,137-,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-,164-,182-,183-,184-,185-,186-,187-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XFUDNQGNZCFTNL-DCWDLTLNSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound