General Information of the Compound
| Compound ID |
CP0512397
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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-methyl-1-oxopropan-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-methyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C171H286N50O49
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| Molecular Weight |
3826.47
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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(=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(=O)N[C@@H]([C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C171H286N50O49/c1-29-32-46-98(197-148(253)108(57-64-126(230)231)204-152(257)115(75-86(10)11)213-161(266)130(88(14)15)216-149(254)109(58-65-127(232)233)203-143(248)103(52-43-71-187-168(181)182)200-151(256)113(73-84(6)7)208-153(258)114(74-85(8)9)209-155(260)118(78-97-81-183-82-188-97)211-154(259)117(77-96-44-35-34-36-45-96)214-162(267)132(94(21)222)217-158(263)116(76-87(12)13)210-157(262)120(80-129(236)237)193-95(22)223)138(243)189-90(17)134(239)194-101(50-41-69-185-166(177)178)139(244)190-91(18)135(240)196-107(56-63-125(228)229)147(252)205-110(54-61-122(174)225)159(264)220-169(23,24)163(268)192-92(19)136(241)195-105(53-60-121(173)224)146(251)202-106-55-62-124(227)184-68-40-38-49-104(215-164(269)170(25,26)219-137(242)93(20)191-140(106)245)145(250)212-119(79-123(175)226)156(261)201-102(51-42-70-186-167(179)180)142(247)198-100(48-37-39-67-172)144(249)207-112(72-83(4)5)150(255)199-99(47-33-30-2)141(246)206-111(59-66-128(234)235)160(265)221-171(27,28)165(270)218-131(133(176)238)89(16)31-3/h34-36,44-45,81-94,98-120,130-132,222H,29-33,37-43,46-80,172H2,1-28H3,(H2,173,224)(H2,174,225)(H2,175,226)(H2,176,238)(H,183,188)(H,184,227)(H,189,243)(H,190,244)(H,191,245)(H,192,268)(H,193,223)(H,194,239)(H,195,241)(H,196,240)(H,197,253)(H,198,247)(H,199,255)(H,200,256)(H,201,261)(H,202,251)(H,203,248)(H,204,257)(H,205,252)(H,206,246)(H,207,249)(H,208,258)(H,209,260)(H,210,262)(H,211,259)(H,212,250)(H,213,266)(H,214,267)(H,215,269)(H,216,254)(H,217,263)(H,218,270)(H,219,242)(H,220,264)(H,221,265)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t89-,90-,91-,92-,93-,94+,98?,99?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,120-,130-,131-,132-/m0/s1
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| InChIKey |
SSEBJWCPERCKCP-FVUCCGNESA-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: PT02597, Corticotropin-releasing factor receptor 1
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
Protein ID: PT05549, Corticotropin-releasing factor receptor 2
Protein ID: PT02596, Corticotropin-releasing factor receptor 2