General Information of the Compound
| Compound ID |
CP0900649
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,5S,8S,11R,14S,17S,20S,23S,26S)-14-((1H-imidazol-5-yl)methyl)-26-((3S,6S,9S,15S,18S,21S,24S,27S,33S,36S)-36-((3S,6S,9S,18S)-3-((1H-imidazol-5-yl)methyl)-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)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetraazacyclooctadecan-9-ylcarbamoyl)-39-amino-27-(3-amino-3-oxopropyl)-12-butyl-9-(2-carboxyethyl)-18-(3-guanidinopropyl)-6,30-diisobutyl-2,15,21,24,30,33-hexamethyl-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)-2-acetamido-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 |
C177H296N52O47
|
||||||||||||||||||
| Molecular Weight |
3904.632
|
||||||||||||||||||
| Canonical SMILES |
CCCCC(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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)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](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)NC(CCCC)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)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](C)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C177H296N52O47/c1-30-33-47-106(206-155(259)115(57-63-133(236)237)214-159(263)122(74-90(10)11)223-169(273)137(94(18)19)225-156(260)116(58-64-134(238)239)213-151(255)112(53-44-70-194-175(187)188)210-158(262)120(72-88(6)7)218-160(264)121(73-89(8)9)219-163(267)126(78-105-84-190-86-196-105)221-161(265)124(76-103-45-36-35-37-46-103)224-170(274)139(101(26)230)226-166(270)123(75-91(12)13)220-165(269)128(80-136(242)243)202-102(27)231)146(250)199-98(23)143(247)203-110(51-42-68-192-173(183)184)147(251)198-96(21)141(245)197-97(22)142(246)205-117(55-61-130(180)233)167(271)228-176(28,81-92(14)15)171(275)201-100(25)145(249)204-113(54-60-129(179)232)154(258)212-114-56-62-132(235)191-67-41-39-50-109(209-162(266)125(77-104-83-189-85-195-104)216-144(248)99(24)200-148(114)252)153(257)222-127(79-131(181)234)164(268)211-111(52-43-69-193-174(185)186)150(254)207-108(49-38-40-66-178)152(256)217-119(71-87(4)5)157(261)208-107(48-34-31-2)149(253)215-118(59-65-135(240)241)168(272)229-177(29,82-93(16)17)172(276)227-138(140(182)244)95(20)32-3/h35-37,45-46,83-101,106-128,137-139,230H,30-34,38-44,47-82,178H2,1-29H3,(H2,179,232)(H2,180,233)(H2,181,234)(H2,182,244)(H,189,195)(H,190,196)(H,191,235)(H,197,245)(H,198,251)(H,199,250)(H,200,252)(H,201,275)(H,202,231)(H,203,247)(H,204,249)(H,205,246)(H,206,259)(H,207,254)(H,208,261)(H,209,266)(H,210,262)(H,211,268)(H,212,258)(H,213,255)(H,214,263)(H,215,253)(H,216,248)(H,217,256)(H,218,264)(H,219,267)(H,220,269)(H,221,265)(H,222,257)(H,223,273)(H,224,274)(H,225,260)(H,226,270)(H,227,276)(H,228,271)(H,229,272)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)/t95-,96+,97+,98+,99-,100+,101-,106?,107?,108-,109-,110+,111-,112+,113+,114-,115+,116+,117+,118-,119-,120+,121+,122+,123-,124+,125-,126+,127-,128+,137+,138-,139-,176?,177?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MJCMXEUHCNPBGP-SEYDOJLRSA-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