General Information of the Compound
Compound ID
CP0414730
Compound Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(8R)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-8-[[4-(carbamoylamino)phenyl]methyl]-11-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadec-14-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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Structure
Formula
C191H306N54O52S2
Molecular Weight
4255.009
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](CCC(O)=O)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)NC1CCSSCCC(NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)C(Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC1=O)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@@H](C)CC)C(N)=O
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InChI
InChI=1S/C191H306N54O52S2/c1-28-31-43-113(218-163(274)121(60-66-144(254)255)224-170(281)130(80-96(10)11)237-181(292)148(100(18)19)241-166(277)122(61-67-145(256)257)223-159(270)118(48-40-74-207-187(201)202)221-169(280)128(78-94(6)7)230-171(282)129(79-95(8)9)231-175(286)135(85-112-91-204-92-208-112)235-174(285)134(82-107-41-34-33-35-42-107)238-182(293)150(105(24)246)242-178(289)131(81-97(12)13)232-177(288)138(88-147(260)261)212-106(25)247)155(266)209-102(21)152(263)215-116(46-38-72-205-185(197)198)156(267)210-103(22)153(264)217-120(59-65-143(252)253)162(273)225-123(58-64-140(194)249)179(290)244-190(26,89-98(14)15)183(294)211-104(23)154(265)216-119(57-63-139(193)248)161(272)227-125-69-75-298-299-76-70-126(228-172(283)132(83-109-51-55-111(56-52-109)214-188(203)296)234-173(284)133(233-164(125)275)84-108-49-53-110(54-50-108)213-167(278)137-87-142(251)240-189(297)239-137)165(276)236-136(86-141(195)250)176(287)222-117(47-39-73-206-186(199)200)158(269)219-115(45-36-37-71-192)160(271)229-127(77-93(4)5)168(279)220-114(44-32-29-2)157(268)226-124(62-68-146(258)259)180(291)245-191(27,90-99(16)17)184(295)243-149(151(196)262)101(20)30-3/h33-35,41-42,49-56,91-105,113-138,148-150,246H,28-32,36-40,43-48,57-90,192H2,1-27H3,(H2,193,248)(H2,194,249)(H2,195,250)(H2,196,262)(H,204,208)(H,209,266)(H,210,267)(H,211,294)(H,212,247)(H,213,278)(H,215,263)(H,216,265)(H,217,264)(H,218,274)(H,219,269)(H,220,279)(H,221,280)(H,222,287)(H,223,270)(H,224,281)(H,225,273)(H,226,268)(H,227,272)(H,228,283)(H,229,271)(H,230,282)(H,231,286)(H,232,288)(H,233,275)(H,234,284)(H,235,285)(H,236,276)(H,237,292)(H,238,293)(H,241,277)(H,242,289)(H,243,295)(H,244,290)(H,245,291)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)(H3,203,214,296)(H2,239,240,251,297)/t101-,102-,103-,104-,105+,113?,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125?,126?,127-,128-,129-,130-,131-,132+,133?,134+,135-,136-,137-,138-,148-,149-,150-,190?,191?/m0/s1
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InChIKey
HJWZTTOXMPJREB-FZJVLVEJSA-N
Physicochemical Property
logP
-8.72869
Rotatable Bonds
133
Heavy Atom Count
299
Polar Areas
1722.21
Hydrogen Bond Donor Count
59
Hydrogen Bond Acceptor Count
54
Complexity
299

"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: 127034112
ChEMBL ID
CHEMBL3775707
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)  1
1
Ki = 48.98 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 = 40.72 nM
   TI
   LI
   LO
   TS