General Information of the Compound
| Compound ID |
CP0900645
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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-((6S,9S,18S)-18-((3S,6S,9S,12S,18S,24S,25S)-1-amino-9-(4-aminobutyl)-21-benzyl-15-butyl-24-carbamoyl-18-(2-carboxyethyl)-6-(3-guanidinopropyl)-12-isobutyl-21,25-dimethyl-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)-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 |
C177H290N50O49
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| Molecular Weight |
3902.568
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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(C)=O)[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)(Cc1ccccc1)C(=O)N[C@@H](C(N)=O)[C@H](C)CC
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| InChI |
InChI=1S/C177H290N50O49/c1-28-31-50-104(203-154(259)114(61-68-132(236)237)210-158(263)121(79-91(10)11)219-167(272)136(93(14)15)222-155(260)115(62-69-133(238)239)209-149(254)109(56-45-75-193-174(187)188)206-157(262)119(77-89(6)7)214-159(264)120(78-90(8)9)215-161(266)124(82-103-86-189-87-194-103)217-160(265)123(81-101-46-35-33-36-47-101)220-168(273)138(99(21)228)223-164(269)122(80-92(12)13)216-163(268)126(84-135(242)243)199-100(22)229)144(249)195-95(17)140(245)200-107(54-43-73-191-172(183)184)145(250)196-96(18)141(246)202-113(60-67-131(234)235)153(258)211-116(58-65-128(180)231)165(270)226-175(23,24)169(274)198-97(19)142(247)201-111(57-64-127(179)230)152(257)208-112-59-66-130(233)190-72-42-40-53-110(221-170(275)176(25,26)225-143(248)98(20)197-146(112)251)151(256)218-125(83-129(181)232)162(267)207-108(55-44-74-192-173(185)186)148(253)204-106(52-39-41-71-178)150(255)213-118(76-88(4)5)156(261)205-105(51-32-29-2)147(252)212-117(63-70-134(240)241)166(271)227-177(27,85-102-48-37-34-38-49-102)171(276)224-137(139(182)244)94(16)30-3/h33-38,46-49,86-99,104-126,136-138,228H,28-32,39-45,50-85,178H2,1-27H3,(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,198,274)(H,199,229)(H,200,245)(H,201,247)(H,202,246)(H,203,259)(H,204,253)(H,205,261)(H,206,262)(H,207,267)(H,208,257)(H,209,254)(H,210,263)(H,211,258)(H,212,252)(H,213,255)(H,214,264)(H,215,266)(H,216,268)(H,217,265)(H,218,256)(H,219,272)(H,220,273)(H,221,275)(H,222,260)(H,223,269)(H,224,276)(H,225,248)(H,226,270)(H,227,271)(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)/t94-,95+,96+,97+,98+,99-,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-,177?/m1/s1
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| InChIKey |
JQIQLWSEDKMYBV-IMOXJHEMSA-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