General Information of the Compound
| Compound ID |
CP0900651
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| Compound Name |
(3S,6S,9S,12S,18S)-18-((2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-20-((1H-imidazol-5-yl)methyl)-54-amino-23-benzyl-8-(2-carboxyethyl)-32-(carboxymethyl)-11-(3-guanidinopropyl)-26-((R)-1-hydroxyethyl)-2,14,17,29-tetraisobutyl-5-isopropyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-37,40,43,46,49,52-hexaoxa-3,6,9,12,15,18,21,24,27,30,33-undecaazatetrapentacontanamido)-3-((2S)-5-amino-1-(1-((2S)-1-((2S)-5-amino-1-((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-isobutyl-21,21,25-trimethyl-1,4,7,10,13,16,19,22-octaoxo-5,8,11,14,17,20,23-heptaazaheptacosan-3-ylcarbamoyl)-3,3,6-trimethyl-2,5,8,12-tetraoxo-1,4,7,13-tetraazacyclooctadecan-9-ylamino)-1,5-dioxopentan-2-ylamino)-1-oxopropan-2-ylamino)-2-methyl-1-oxopropan-2-ylamino)-1,5-dioxopentan-2-ylcarbamoyl)-15-butyl-9-(3-guanidinopropyl)-6,12-dimethyl-5,8,11,14,17-pentaoxo-4,7,10,13,16-pentaazaicosane-1,20-dicarboxylic acid
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| Structure |
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| Formula |
C184H313N51O55
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| Molecular Weight |
4119.83
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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)(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(=O)CCOCCOCCOCCOCCOCCOCCN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C184H313N51O55/c1-28-31-45-110(211-161(267)120(56-63-139(244)245)218-165(271)127(88-99(10)11)227-174(280)143(101(14)15)230-162(268)121(57-64-140(246)247)217-156(262)115(51-42-72-201-181(195)196)214-164(270)125(86-97(6)7)222-166(272)126(87-98(8)9)223-168(274)130(91-109-94-197-95-202-109)225-167(273)129(90-108-43-34-33-35-44-108)228-175(281)145(107(21)236)231-171(277)128(89-100(12)13)224-170(276)132(93-142(250)251)207-137(241)66-73-285-75-77-287-79-81-289-83-84-290-82-80-288-78-76-286-74-68-186)151(257)203-103(17)147(253)208-113(49-40-70-199-179(191)192)152(258)204-104(18)148(254)210-119(55-62-138(242)243)160(266)219-122(53-60-134(188)238)172(278)234-182(22,23)176(282)206-105(19)149(255)209-117(52-59-133(187)237)159(265)216-118-54-61-136(240)198-69-39-37-48-116(229-177(283)183(24,25)233-150(256)106(20)205-153(118)259)158(264)226-131(92-135(189)239)169(275)215-114(50-41-71-200-180(193)194)155(261)212-112(47-36-38-67-185)157(263)221-124(85-96(4)5)163(269)213-111(46-32-29-2)154(260)220-123(58-65-141(248)249)173(279)235-184(26,27)178(284)232-144(146(190)252)102(16)30-3/h33-35,43-44,94-107,110-132,143-145,236H,28-32,36-42,45-93,185-186H2,1-27H3,(H2,187,237)(H2,188,238)(H2,189,239)(H2,190,252)(H,197,202)(H,198,240)(H,203,257)(H,204,258)(H,205,259)(H,206,282)(H,207,241)(H,208,253)(H,209,255)(H,210,254)(H,211,267)(H,212,261)(H,213,269)(H,214,270)(H,215,275)(H,216,265)(H,217,262)(H,218,271)(H,219,266)(H,220,260)(H,221,263)(H,222,272)(H,223,274)(H,224,276)(H,225,273)(H,226,264)(H,227,280)(H,228,281)(H,229,283)(H,230,268)(H,231,277)(H,232,284)(H,233,256)(H,234,278)(H,235,279)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)/t102-,103+,104+,105+,106+,107+,110?,111?,112-,113+,114-,115+,116+,117+,118+,119+,120+,121+,122+,123-,124-,125+,126+,127+,128+,129+,130+,131-,132+,143+,144-,145+/m0/s1
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| InChIKey |
BRNVZHKREJSUAP-UFBSZGBQSA-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