General Information of the Compound
| Compound ID |
CP0866691
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| Compound Name |
(2S,5S,8S,11R,14S,17S,20S,23S,26S,29S,32S,35S,41S,44S,47S,50S)-14-((1H-imidazol-5-yl)methyl)-2-acetamido-50-((2S)-5-amino-1-(1-((2S)-1-((2S)-5-amino-1-((3S,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)-3,6-dimethyl-2,5,8,12-tetraoxo-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)-11-benzyl-38-butyl-26,35-bis(2-carboxyethyl)-23,44-bis(3-guanidinopropyl)-8-((R)-1-hydroxyethyl)-5,17,20,32-tetraisobutyl-29-isopropyl-41,47-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-hexadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaazadopentacontane-1,52-dicarboxylic acid
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| Structure |
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| Formula |
C176H296N50O49
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| Molecular Weight |
3896.605
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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](C)C(=O)N[C@@H](C)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/C176H296N50O49/c1-30-33-47-104(204-155(259)114(58-65-132(235)236)211-159(263)121(76-89(10)11)220-168(272)136(93(18)19)222-156(260)115(59-66-133(237)238)210-150(254)110(53-44-72-192-174(186)187)207-158(262)119(74-87(6)7)215-160(264)120(75-88(8)9)216-162(266)124(79-103-84-188-85-193-103)218-161(265)123(78-102-45-36-35-37-46-102)221-169(273)138(100(26)227)223-165(269)122(77-90(12)13)217-164(268)126(81-135(241)242)199-101(27)228)145(249)196-97(23)142(246)201-108(51-42-70-190-172(182)183)146(250)197-98(24)143(247)203-113(57-64-131(233)234)154(258)212-116(55-62-128(179)230)166(270)225-175(28,82-91(14)15)170(274)198-99(25)144(248)202-111(54-61-127(178)229)153(257)209-112-56-63-130(232)189-69-41-39-50-106(200-141(245)96(22)194-140(244)95(21)195-147(112)251)151(255)219-125(80-129(180)231)163(267)208-109(52-43-71-191-173(184)185)149(253)205-107(49-38-40-68-177)152(256)214-118(73-86(4)5)157(261)206-105(48-34-31-2)148(252)213-117(60-67-134(239)240)167(271)226-176(29,83-92(16)17)171(275)224-137(139(181)243)94(20)32-3/h35-37,45-46,84-100,104-126,136-138,227H,30-34,38-44,47-83,177H2,1-29H3,(H2,178,229)(H2,179,230)(H2,180,231)(H2,181,243)(H,188,193)(H,189,232)(H,194,244)(H,195,251)(H,196,249)(H,197,250)(H,198,274)(H,199,228)(H,200,245)(H,201,246)(H,202,248)(H,203,247)(H,204,259)(H,205,253)(H,206,261)(H,207,262)(H,208,267)(H,209,257)(H,210,254)(H,211,263)(H,212,258)(H,213,252)(H,214,256)(H,215,264)(H,216,266)(H,217,268)(H,218,265)(H,219,255)(H,220,272)(H,221,273)(H,222,260)(H,223,269)(H,224,275)(H,225,270)(H,226,271)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t94-,95+,96+,97-,98-,99-,100+,104?,105?,106+,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122+,123-,124-,125-,126+,136-,137-,138+,175?,176?/m1/s1
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| InChIKey |
LEMKUVFAXTWVCI-JQQHUDIRSA-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