General Information of the Compound
| Compound ID |
CP0866690
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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-((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)-3,4,6-trimethyl-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 |
C177H298N50O49
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| Molecular Weight |
3910.632
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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)[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/C177H298N50O49/c1-31-34-48-105(204-155(259)115(59-66-133(236)237)211-159(263)122(77-90(10)11)220-168(272)137(94(18)19)222-156(260)116(60-67-134(238)239)210-150(254)111(54-45-73-193-175(187)188)207-158(262)120(75-88(6)7)215-160(264)121(76-89(8)9)216-162(266)125(80-104-85-189-86-194-104)218-161(265)124(79-103-46-37-36-38-47-103)221-169(273)139(101(26)228)223-165(269)123(78-91(12)13)217-164(268)127(82-136(242)243)199-102(27)229)145(249)195-96(21)141(245)200-109(52-43-71-191-173(183)184)146(250)196-97(22)142(246)202-114(58-65-132(234)235)154(258)212-117(56-63-129(180)231)166(270)225-176(28,83-92(14)15)171(275)198-98(23)143(247)201-112(55-62-128(179)230)153(257)209-113-57-64-131(233)190-70-42-40-51-107(203-144(248)100(25)227(30)170(274)99(24)197-147(113)251)151(255)219-126(81-130(181)232)163(267)208-110(53-44-72-192-174(185)186)149(253)205-108(50-39-41-69-178)152(256)214-119(74-87(4)5)157(261)206-106(49-35-32-2)148(252)213-118(61-68-135(240)241)167(271)226-177(29,84-93(16)17)172(276)224-138(140(182)244)95(20)33-3/h36-38,46-47,85-101,105-127,137-139,228H,31-35,39-45,48-84,178H2,1-30H3,(H2,179,230)(H2,180,231)(H2,181,232)(H2,182,244)(H,189,194)(H,190,233)(H,195,249)(H,196,250)(H,197,251)(H,198,275)(H,199,229)(H,200,245)(H,201,247)(H,202,246)(H,203,248)(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,224,276)(H,225,270)(H,226,271)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t95-,96-,97-,98-,99+,100-,101-,105?,106?,107+,108-,109-,110-,111-,112-,113+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124-,125-,126-,127+,137-,138-,139+,176?,177?/m0/s1
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| InChIKey |
CTFUKAGPJBRXAA-KABVKKTFSA-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