General Information of the Compound
| Compound ID |
CP0946672
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-33-((1H-imidazol-5-yl)methyl)-21-((1H-indol-3-yl)methyl)-1-amino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12,36-bis(3-guanidinopropyl)-30-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27-diisobutyl-41-methyl-8,11,14,17,20,23,26,29,32,35,38-undecaoxo-2,7,10,13,16,19,22,25,28,31,34,37-dodecaazadotetracontan-39-ylcarbamoyl)-21-((1H-indol-3-yl)methyl)-27-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(4-aminobutyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-18-(2-amino-2-oxoethyl)-24-(2-carboxyethyl)-15-(3-guanidinopropyl)-9,12-bis(4-hydroxybenzyl)-6-methyl-5,8,11,14,17,20,23,26-octaoxo-4,7,10,13,16,19,22,25-octaazatriacontane-1,30-dioic acid
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| Formula |
C192H280N56O53
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| Molecular Weight |
4220.691
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C192H280N56O53/c1-95(2)75-129(171(284)222-121(36-22-70-211-191(203)204)165(278)240-137(84-108-91-207-94-216-108)177(290)237-134(81-105-47-55-112(254)56-48-105)173(286)232-130(76-96(3)4)172(285)241-139(86-148(197)257)179(292)239-136(83-107-90-214-116-30-14-12-28-114(107)116)175(288)234-131(77-97(5)6)181(294)245-155(101(10)250)185(298)228-122(37-23-71-212-192(205)206)162(275)224-123(57-61-146(195)255)166(279)221-119(34-20-68-209-189(199)200)163(276)230-128(156(198)269)78-102-41-49-109(251)50-42-102)233-180(293)141(88-154(267)268)231-157(270)98(7)217-169(282)132(79-103-43-51-110(252)52-44-103)236-174(287)133(80-104-45-53-111(253)54-46-104)235-164(277)120(35-21-69-210-190(201)202)223-178(291)138(85-147(196)256)242-176(289)135(82-106-89-213-115-29-13-11-27-113(106)115)238-168(281)125(59-63-151(261)262)225-167(280)126(60-64-152(263)264)227-184(297)145-40-26-74-248(145)188(301)142(93-249)244-158(271)99(8)218-170(283)140(87-153(265)266)243-161(274)118(31-15-17-65-193)220-149(258)92-215-182(295)143-38-24-72-246(143)186(299)100(9)219-160(273)124(58-62-150(259)260)226-183(296)144-39-25-73-247(144)187(300)127(32-16-18-66-194)229-159(272)117-33-19-67-208-117/h11-14,27-30,41-56,89-91,94-101,117-145,155,208,213-214,249-254H,15-26,31-40,57-88,92-93,193-194H2,1-10H3,(H2,195,255)(H2,196,256)(H2,197,257)(H2,198,269)(H,207,216)(H,215,295)(H,217,282)(H,218,283)(H,219,273)(H,220,258)(H,221,279)(H,222,284)(H,223,291)(H,224,275)(H,225,280)(H,226,296)(H,227,297)(H,228,298)(H,229,272)(H,230,276)(H,231,270)(H,232,286)(H,233,293)(H,234,288)(H,235,277)(H,236,287)(H,237,290)(H,238,281)(H,239,292)(H,240,278)(H,241,285)(H,242,289)(H,243,274)(H,244,271)(H,245,294)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,199,200,209)(H4,201,202,210)(H4,203,204,211)(H4,205,206,212)/t98-,99-,100-,101+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,155-/m0/s1
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| InChIKey |
UWNAMJVFMQXNFA-IIWMTREJSA-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