General Information of the Compound
| Compound ID |
CP0448083
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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-[[(11S)-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]-8,8,11-trimethyl-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 |
C174H293N49O48S2
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| Molecular Weight |
3903.687
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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(C)(C)NC(=O)[C@H](C)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/C174H293N49O48S2/c1-31-34-46-102(199-150(253)110(55-61-129(231)232)205-155(258)119(75-88(10)11)215-164(267)133(92(18)19)218-152(255)111(56-62-130(233)234)204-146(249)107(51-43-69-189-171(184)185)202-154(257)117(73-86(6)7)210-156(259)118(74-87(8)9)211-158(261)122(78-101-83-186-84-190-101)213-157(260)121(77-100-44-37-36-38-45-100)216-165(268)135(98(25)224)219-161(264)120(76-89(12)13)212-160(263)124(80-132(237)238)195-99(26)225)141(244)191-94(21)137(240)196-105(49-41-67-187-169(180)181)142(245)192-95(22)138(241)198-109(54-60-128(229)230)149(252)206-112(53-59-126(177)227)162(265)222-173(29,81-90(14)15)167(270)194-96(23)139(242)197-108(52-58-125(176)226)148(251)208-114-64-70-272-273-71-65-115(217-166(269)172(27,28)221-140(243)97(24)193-143(114)246)151(254)214-123(79-127(178)228)159(262)203-106(50-42-68-188-170(182)183)145(248)200-104(48-39-40-66-175)147(250)209-116(72-85(4)5)153(256)201-103(47-35-32-2)144(247)207-113(57-63-131(235)236)163(266)223-174(30,82-91(16)17)168(271)220-134(136(179)239)93(20)33-3/h36-38,44-45,83-98,102-124,133-135,224H,31-35,39-43,46-82,175H2,1-30H3,(H2,176,226)(H2,177,227)(H2,178,228)(H2,179,239)(H,186,190)(H,191,244)(H,192,245)(H,193,246)(H,194,270)(H,195,225)(H,196,240)(H,197,242)(H,198,241)(H,199,253)(H,200,248)(H,201,256)(H,202,257)(H,203,262)(H,204,249)(H,205,258)(H,206,252)(H,207,247)(H,208,251)(H,209,250)(H,210,259)(H,211,261)(H,212,263)(H,213,260)(H,214,254)(H,215,267)(H,216,268)(H,217,269)(H,218,255)(H,219,264)(H,220,271)(H,221,243)(H,222,265)(H,223,266)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H4,180,181,187)(H4,182,183,188)(H4,184,185,189)/t93-,94-,95-,96-,97-,98+,102?,103?,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114?,115?,116-,117-,118-,119-,120-,121+,122-,123-,124-,133-,134-,135-,173?,174?/m0/s1
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| InChIKey |
DDKCUYXNAIHRQC-DCDYFVQDSA-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