General Information of the Compound
| Compound ID |
CP0866587
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S)-15-((1H-imidazol-5-yl)methyl)-3-acetamido-51-((2S)-5-amino-1-(1-((2S)-1-((2S)-5-amino-1-((3R,6S,9S,18S)-18-((3S,6S,9S,12S,18S,24S,25S)-1-amino-9-(4-aminobutyl)-15-butyl-24-carbamoyl-18-(2-carboxyethyl)-6-(3-guanidinopropyl)-12,21-diisobutyl-21,25-dimethyl-1,4,7,10,13,16,19,22-octaoxo-5,8,11,14,17,20,23-heptaazaheptacosan-3-ylcarbamoyl)-6-(4-((S)-2,6-dioxohexahydropyrimidine-4-carboxamido)benzyl)-2,5,8,12-tetraoxo-3-(4-ureidobenzyl)-1,4,7,13-tetraazacyclooctadecan-9-ylamino)-1,5-dioxopentan-2-ylamino)-1-oxopropan-2-ylamino)-2,4-dimethyl-1-oxopentan-2-ylamino)-1,5-dioxopentan-2-ylcarbamoyl)-12-benzyl-39-butyl-27,36-bis(2-carboxyethyl)-24,45-bis(3-guanidinopropyl)-9-((R)-1-hydroxyethyl)-6,18,21,33-tetraisobutyl-30-isopropyl-42,48-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazatetrapentacontane-1,54-dioic acid
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| Structure |
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| Formula |
C194H311N55O53
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| Molecular Weight |
4261.954
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(CCCC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(C)=O)[C@H](C)O)C(C)C)C(=O)N[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C194H311N55O53/c1-28-31-45-115(222-167(280)125(64-71-147(259)260)230-173(286)132(82-98(10)11)241-184(297)151(102(18)19)245-169(282)126(65-72-148(261)262)229-162(275)121(51-42-78-211-190(204)205)226-172(285)130(80-96(6)7)234-174(287)131(81-97(8)9)235-178(291)137(87-114-93-207-94-212-114)239-177(290)136(84-109-43-34-33-35-44-109)242-185(298)153(107(24)250)246-181(294)133(83-99(12)13)236-180(293)140(90-150(265)266)216-108(25)251)158(271)213-104(21)155(268)219-119(49-40-76-209-188(200)201)159(272)214-105(22)156(269)221-124(63-70-146(257)258)166(279)231-127(61-68-142(197)253)182(295)248-193(26,91-100(14)15)186(299)215-106(23)157(270)220-122(60-67-141(196)252)165(278)228-123-62-69-144(255)208-75-39-37-48-118(225-175(288)134(85-111-54-58-113(59-55-111)218-191(206)301)238-176(289)135(237-168(123)281)86-110-52-56-112(57-53-110)217-170(283)139-89-145(256)244-192(302)243-139)164(277)240-138(88-143(198)254)179(292)227-120(50-41-77-210-189(202)203)161(274)223-117(47-36-38-74-195)163(276)233-129(79-95(4)5)171(284)224-116(46-32-29-2)160(273)232-128(66-73-149(263)264)183(296)249-194(27,92-101(16)17)187(300)247-152(154(199)267)103(20)30-3/h33-35,43-44,52-59,93-107,115-140,151-153,250H,28-32,36-42,45-51,60-92,195H2,1-27H3,(H2,196,252)(H2,197,253)(H2,198,254)(H2,199,267)(H,207,212)(H,208,255)(H,213,271)(H,214,272)(H,215,299)(H,216,251)(H,217,283)(H,219,268)(H,220,270)(H,221,269)(H,222,280)(H,223,274)(H,224,284)(H,225,288)(H,226,285)(H,227,292)(H,228,278)(H,229,275)(H,230,286)(H,231,279)(H,232,273)(H,233,276)(H,234,287)(H,235,291)(H,236,293)(H,237,281)(H,238,289)(H,239,290)(H,240,277)(H,241,297)(H,242,298)(H,245,282)(H,246,294)(H,247,300)(H,248,295)(H,249,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,200,201,209)(H4,202,203,210)(H4,204,205,211)(H3,206,218,301)(H2,243,244,256,302)/t103-,104+,105+,106+,107-,115?,116?,117-,118+,119+,120-,121+,122+,123+,124+,125+,126+,127+,128-,129-,130+,131+,132+,133-,134-,135+,136+,137+,138-,139-,140+,151+,152-,153-,193?,194?/m0/s1
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| InChIKey |
WKFXQCSEUSFBJN-HNHWSLKQSA-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
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
Protein ID: PT02596, Corticotropin-releasing factor receptor 2