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
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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
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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
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InChIKey
WHFVSGOKBABQDS-FZMTYKOQSA-N
Physicochemical Property
logP
-9.51309
Rotatable Bonds
126
Heavy Atom Count
282
Polar Areas
1608.89
Hydrogen Bond Donor Count
55
Hydrogen Bond Acceptor Count
49
Complexity
282

"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).

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PubChem ID
CID: 145949031
ChEMBL ID
CHEMBL4299286
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000583 COS-M6 Chlorocebus aethiops (Green monkey)  2
1
Ki = 0.46 nM
   TI
   LI
   LO
   TS
2
Ki = 0.79 nM
   TI
   LI
   LO
   TS
Protein ID: PT02596, Corticotropin-releasing factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000583 COS-M6 Chlorocebus aethiops (Green monkey)  1
1
Ki = 1.23 nM
   TI
   LI
   LO
   TS