General Information of the Compound
| Compound ID |
CP0866692
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-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-isobutyl-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C180H304N50O49
|
||||||||||||||||||
| Molecular Weight |
3952.713
|
||||||||||||||||||
| 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)NC(C)(CC(C)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C180H304N50O49/c1-32-35-49-107(206-157(262)117(60-67-135(239)240)213-161(266)124(78-92(10)11)222-170(275)139(97(20)21)225-158(263)118(61-68-136(241)242)212-152(257)112(55-46-74-196-177(190)191)209-160(265)122(76-90(6)7)217-162(267)123(77-91(8)9)218-164(269)127(81-106-87-192-88-197-106)220-163(268)126(80-105-47-38-37-39-48-105)223-171(276)141(103(27)231)226-167(272)125(79-93(12)13)219-166(271)129(83-138(245)246)202-104(28)232)147(252)198-99(23)143(248)203-110(53-44-72-194-175(186)187)148(253)199-100(24)144(249)205-116(59-66-134(237)238)156(261)214-119(57-64-131(183)234)168(273)229-178(29,84-94(14)15)172(277)201-101(25)145(250)204-114(56-63-130(182)233)155(260)211-115-58-65-133(236)193-71-43-41-52-113(224-173(278)179(30,85-95(16)17)228-146(251)102(26)200-149(115)254)154(259)221-128(82-132(184)235)165(270)210-111(54-45-73-195-176(188)189)151(256)207-109(51-40-42-70-181)153(258)216-121(75-89(4)5)159(264)208-108(50-36-33-2)150(255)215-120(62-69-137(243)244)169(274)230-180(31,86-96(18)19)174(279)227-140(142(185)247)98(22)34-3/h37-39,47-48,87-103,107-129,139-141,231H,32-36,40-46,49-86,181H2,1-31H3,(H2,182,233)(H2,183,234)(H2,184,235)(H2,185,247)(H,192,197)(H,193,236)(H,198,252)(H,199,253)(H,200,254)(H,201,277)(H,202,232)(H,203,248)(H,204,250)(H,205,249)(H,206,262)(H,207,256)(H,208,264)(H,209,265)(H,210,270)(H,211,260)(H,212,257)(H,213,266)(H,214,261)(H,215,255)(H,216,258)(H,217,267)(H,218,269)(H,219,271)(H,220,268)(H,221,259)(H,222,275)(H,223,276)(H,224,278)(H,225,263)(H,226,272)(H,227,279)(H,228,251)(H,229,273)(H,230,274)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t98-,99-,100-,101-,102+,103-,107?,108?,109-,110-,111-,112-,113+,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129+,139-,140-,141+,178?,179?,180?/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HCIHVWCSZHLURJ-HXYLBJOPSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
Protein ID: PT02596, Corticotropin-releasing factor receptor 2