General Information of the Compound
| Compound ID |
CP0404692
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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-[[(2R)-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-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-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-(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]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C171H282N52O49
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| Molecular Weight |
3850.452
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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)N[C@H](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(CCCC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C171H282N52O49/c1-25-28-42-100(201-155(259)112(54-61-130(234)235)211-159(263)117(71-85(10)11)219-167(271)133(87(14)15)221-156(260)113(55-62-131(236)237)210-150(254)106(48-39-67-188-171(181)182)205-158(262)115(69-83(6)7)214-160(264)116(70-84(8)9)215-163(267)121(75-99-79-184-81-190-99)217-161(265)119(73-97-40-31-30-32-41-97)220-168(272)135(95(23)224)223-166(270)118(72-86(12)13)216-165(269)123(77-132(238)239)197-96(24)225)143(247)193-91(19)139(243)198-104(46-37-65-186-169(177)178)144(248)194-92(20)140(244)200-111(53-60-129(232)233)154(258)207-107(49-56-124(173)226)145(249)192-89(17)137(241)191-90(18)138(242)199-108(50-57-125(174)227)153(257)208-109-51-58-127(229)185-64-36-34-45-103(204-162(266)120(74-98-78-183-80-189-98)212-141(245)93(21)195-146(109)250)152(256)218-122(76-126(175)228)164(268)206-105(47-38-66-187-170(179)180)149(253)202-102(44-33-35-63-172)151(255)213-114(68-82(4)5)157(261)203-101(43-29-26-2)148(252)209-110(52-59-128(230)231)147(251)196-94(22)142(246)222-134(136(176)240)88(16)27-3/h30-32,40-41,78-95,100-123,133-135,224H,25-29,33-39,42-77,172H2,1-24H3,(H2,173,226)(H2,174,227)(H2,175,228)(H2,176,240)(H,183,189)(H,184,190)(H,185,229)(H,191,241)(H,192,249)(H,193,247)(H,194,248)(H,195,250)(H,196,251)(H,197,225)(H,198,243)(H,199,242)(H,200,244)(H,201,259)(H,202,253)(H,203,261)(H,204,266)(H,205,262)(H,206,268)(H,207,258)(H,208,257)(H,209,252)(H,210,254)(H,211,263)(H,212,245)(H,213,255)(H,214,264)(H,215,267)(H,216,269)(H,217,265)(H,218,256)(H,219,271)(H,220,272)(H,221,260)(H,222,246)(H,223,270)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)/t88-,89+,90-,91-,92-,93-,94+,95+,100?,101?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,133-,134-,135-/m0/s1
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| InChIKey |
SCMGAVISKOLMCK-AUNCMJKJSA-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