General Information of the Compound
| Compound ID |
CP0414729
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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-[[(6S,9S,18S)-18-[[(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]-2,3-dimethyl-1-oxobutan-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]-3,3,6-trimethyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C175H294N50O49
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| Molecular Weight |
3882.578
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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)(C(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](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)(C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C175H294N50O49/c1-31-34-48-102(201-152(257)112(59-66-130(234)235)208-156(261)119(77-88(10)11)217-165(270)134(90(14)15)220-153(258)113(60-67-131(236)237)207-147(252)107(54-45-73-191-172(185)186)204-155(260)117(75-86(6)7)212-157(262)118(76-87(8)9)213-159(264)122(80-101-83-187-84-192-101)215-158(263)121(79-100-46-37-36-38-47-100)218-166(271)136(98(25)226)221-162(267)120(78-89(12)13)214-161(266)124(82-133(240)241)197-99(26)227)142(247)193-94(21)138(243)198-105(52-43-71-189-170(181)182)143(248)194-95(22)139(244)200-111(58-65-129(232)233)151(256)209-114(56-63-126(178)229)163(268)224-174(29,91(16)17)168(273)196-96(23)140(245)199-109(55-62-125(177)228)150(255)206-110-57-64-128(231)188-70-42-40-51-108(219-167(272)173(27,28)223-141(246)97(24)195-144(110)249)149(254)216-123(81-127(179)230)160(265)205-106(53-44-72-190-171(183)184)146(251)202-104(50-39-41-69-176)148(253)211-116(74-85(4)5)154(259)203-103(49-35-32-2)145(250)210-115(61-68-132(238)239)164(269)225-175(30,92(18)19)169(274)222-135(137(180)242)93(20)33-3/h36-38,46-47,83-98,102-124,134-136,226H,31-35,39-45,48-82,176H2,1-30H3,(H2,177,228)(H2,178,229)(H2,179,230)(H2,180,242)(H,187,192)(H,188,231)(H,193,247)(H,194,248)(H,195,249)(H,196,273)(H,197,227)(H,198,243)(H,199,245)(H,200,244)(H,201,257)(H,202,251)(H,203,259)(H,204,260)(H,205,265)(H,206,255)(H,207,252)(H,208,261)(H,209,256)(H,210,250)(H,211,253)(H,212,262)(H,213,264)(H,214,266)(H,215,263)(H,216,254)(H,217,270)(H,218,271)(H,219,272)(H,220,258)(H,221,267)(H,222,274)(H,223,246)(H,224,268)(H,225,269)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/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-,134-,135-,136-,174?,175?/m0/s1
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| InChIKey |
UQQCNIZUHHDSLP-PVQVWWTLSA-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