General Information of the Compound
| Compound ID |
CP0568618
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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-[[(3R,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-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-[[4-(carbamoylamino)phenyl]methyl]-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 |
C183H302N52O50
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| Molecular Weight |
4030.743
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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](Cc2ccc(NC(N)=O)cc2)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/C183H302N52O50/c1-29-32-46-109(211-160(267)119(61-68-138(244)245)219-164(271)126(79-93(10)11)229-174(281)142(97(18)19)231-161(268)120(62-69-139(246)247)218-155(262)115(52-43-75-200-180(193)194)215-163(270)124(77-91(6)7)224-165(272)125(78-92(8)9)225-168(275)130(83-108-88-196-89-201-108)227-167(274)129(81-105-44-35-34-36-45-105)230-175(282)144(103(25)236)232-171(278)127(80-94(12)13)226-170(277)132(85-141(250)251)206-104(26)237)150(257)202-99(21)146(253)208-113(50-41-73-198-178(189)190)151(258)203-100(22)147(254)210-118(60-67-137(242)243)159(266)220-121(58-65-134(186)239)172(279)234-182(27,86-95(14)15)176(283)205-102(24)149(256)209-116(57-64-133(185)238)158(265)217-117-59-66-136(241)197-72-40-38-49-112(214-166(273)128(222-148(255)101(23)204-152(117)259)82-106-53-55-107(56-54-106)207-181(195)285)157(264)228-131(84-135(187)240)169(276)216-114(51-42-74-199-179(191)192)154(261)212-111(48-37-39-71-184)156(263)223-123(76-90(4)5)162(269)213-110(47-33-30-2)153(260)221-122(63-70-140(248)249)173(280)235-183(28,87-96(16)17)177(284)233-143(145(188)252)98(20)31-3/h34-36,44-45,53-56,88-103,109-132,142-144,236H,29-33,37-43,46-52,57-87,184H2,1-28H3,(H2,185,238)(H2,186,239)(H2,187,240)(H2,188,252)(H,196,201)(H,197,241)(H,202,257)(H,203,258)(H,204,259)(H,205,283)(H,206,237)(H,208,253)(H,209,256)(H,210,254)(H,211,267)(H,212,261)(H,213,269)(H,214,273)(H,215,270)(H,216,276)(H,217,265)(H,218,262)(H,219,271)(H,220,266)(H,221,260)(H,222,255)(H,223,263)(H,224,272)(H,225,275)(H,226,277)(H,227,274)(H,228,264)(H,229,281)(H,230,282)(H,231,268)(H,232,278)(H,233,284)(H,234,279)(H,235,280)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)(H3,195,207,285)/t98-,99-,100-,101-,102-,103+,109?,110?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129+,130-,131-,132-,142-,143-,144-,182?,183?/m0/s1
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| InChIKey |
DPWVREXTMYDVOL-UPQSNZJWSA-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