General Information of the Compound
| Compound ID |
CP0414730
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| 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 |
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| Formula |
C191H306N54O52S2
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| Molecular Weight |
4255.009
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| 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
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
Protein ID: PT02596, Corticotropin-releasing factor receptor 2