General Information of the Compound
| Compound ID |
CP0900647
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,5S,8S,11R,14S,17S,20S,23S,26S)-14-((1H-imidazol-5-yl)methyl)-2-acetamido-26-((3S,6S,9S,15S,18S,21S,24S,27S,33S,36S)-39-amino-27-(3-amino-3-oxopropyl)-36-((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-ylcarbamoyl)-30-benzyl-12-butyl-9,24-bis(2-carboxyethyl)-18-(3-guanidinopropyl)-6-isobutyl-2,15,21,30,33-pentamethyl-4,7,10,13,16,19,22,25,28,31,34,39-dodecaoxo-5,8,11,14,17,20,23,26,29,32,35-undecaazanonatriacontan-3-ylcarbamoyl)-11-benzyl-23-(3-guanidinopropyl)-8-((R)-1-hydroxyethyl)-5,17,20-triisobutyl-3,6,9,12,15,18,21,24-octaoxo-4,7,10,13,16,19,22,25-octaazaoctacosane-1,28-dicarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C183H294N50O49
|
||||||||||||||||||
| Molecular Weight |
3978.666
|
||||||||||||||||||
| 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)(Cc2ccccc2)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C183H294N50O49/c1-27-30-54-110(209-160(265)120(65-72-138(242)243)216-164(269)127(83-96(10)11)225-173(278)142(98(14)15)228-161(266)121(66-73-139(244)245)215-155(260)115(60-47-79-199-180(193)194)212-163(268)125(81-94(6)7)220-165(270)126(82-95(8)9)221-167(272)130(86-109-91-195-92-200-109)223-166(271)129(85-106-48-35-32-36-49-106)226-174(279)144(104(21)234)229-170(275)128(84-97(12)13)222-169(274)132(88-141(248)249)205-105(22)235)150(255)201-100(17)146(251)206-113(58-45-77-197-178(189)190)151(256)202-101(18)147(252)208-119(64-71-137(240)241)159(264)217-122(62-69-134(186)237)171(276)232-182(25,89-107-50-37-33-38-51-107)176(281)204-102(19)148(253)207-117(61-68-133(185)236)158(263)214-118-63-70-136(239)196-76-44-42-57-116(227-175(280)181(23,24)231-149(254)103(20)203-152(118)257)157(262)224-131(87-135(187)238)168(273)213-114(59-46-78-198-179(191)192)154(259)210-112(56-41-43-75-184)156(261)219-124(80-93(4)5)162(267)211-111(55-31-28-2)153(258)218-123(67-74-140(246)247)172(277)233-183(26,90-108-52-39-34-40-53-108)177(282)230-143(145(188)250)99(16)29-3/h32-40,48-53,91-104,110-132,142-144,234H,27-31,41-47,54-90,184H2,1-26H3,(H2,185,236)(H2,186,237)(H2,187,238)(H2,188,250)(H,195,200)(H,196,239)(H,201,255)(H,202,256)(H,203,257)(H,204,281)(H,205,235)(H,206,251)(H,207,253)(H,208,252)(H,209,265)(H,210,259)(H,211,267)(H,212,268)(H,213,273)(H,214,263)(H,215,260)(H,216,269)(H,217,264)(H,218,258)(H,219,261)(H,220,270)(H,221,272)(H,222,274)(H,223,271)(H,224,262)(H,225,278)(H,226,279)(H,227,280)(H,228,266)(H,229,275)(H,230,282)(H,231,254)(H,232,276)(H,233,277)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t99-,100-,101-,102-,103+,104+,110?,111?,112-,113-,114-,115-,116+,117-,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132+,142-,143-,144-,182?,183?/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WHFVSGOKBABQDS-FZMTYKOQSA-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