General Information of the Compound
| Compound ID |
CP0563742
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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-[[(3S,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]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-3-ylpropan-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-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-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 |
C180H294N52O49S
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| Molecular Weight |
4002.714
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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)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)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(Cc1ccsc1)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/C180H294N52O49S/c1-28-30-43-107(208-157(263)116(53-60-136(241)242)215-160(266)123(73-91(9)10)226-172(278)140(95(17)18)228-158(264)117(54-61-137(243)244)214-152(258)112(48-40-68-197-178(190)191)211-159(265)120(70-88(3)4)220-161(267)122(72-90(7)8)221-166(272)128(78-106-84-193-87-199-106)224-164(270)125(75-103-41-32-31-33-42-103)227-173(279)142(101(24)233)229-169(275)124(74-92(11)12)222-168(274)130(80-139(247)248)204-102(25)234)148(254)200-97(20)144(250)205-110(46-38-66-195-176(186)187)149(255)201-98(21)145(251)207-115(52-59-135(239)240)156(262)216-118(50-57-132(183)236)170(276)231-179(26,81-93(13)14)174(280)203-100(23)147(253)206-113(49-56-131(182)235)155(261)213-114-51-58-134(238)194-65-37-35-45-109(210-165(271)127(77-105-83-192-86-198-105)218-146(252)99(22)202-150(114)256)154(260)225-129(79-133(184)237)167(273)212-111(47-39-67-196-177(188)189)151(257)209-108(44-34-36-64-181)153(259)219-121(71-89(5)6)162(268)223-126(76-104-63-69-282-85-104)163(269)217-119(55-62-138(245)246)171(277)232-180(27,82-94(15)16)175(281)230-141(143(185)249)96(19)29-2/h31-33,41-42,63,69,83-101,107-130,140-142,233H,28-30,34-40,43-62,64-68,70-82,181H2,1-27H3,(H2,182,235)(H2,183,236)(H2,184,237)(H2,185,249)(H,192,198)(H,193,199)(H,194,238)(H,200,254)(H,201,255)(H,202,256)(H,203,280)(H,204,234)(H,205,250)(H,206,253)(H,207,251)(H,208,263)(H,209,257)(H,210,271)(H,211,265)(H,212,273)(H,213,261)(H,214,258)(H,215,266)(H,216,262)(H,217,269)(H,218,252)(H,219,259)(H,220,267)(H,221,272)(H,222,274)(H,223,268)(H,224,270)(H,225,260)(H,226,278)(H,227,279)(H,228,264)(H,229,275)(H,230,281)(H,231,276)(H,232,277)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)/t96-,97-,98-,99-,100-,101+,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126?,127-,128-,129-,130-,140-,141-,142-,179?,180?/m0/s1
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| InChIKey |
BPGWKXXTRUEFAR-XFMDCWMISA-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