General Information of the Compound
| Compound ID |
CP0414734
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| Compound Name |
(4S)-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]-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-(butanoylamino)-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-oxopentanoic acid
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| Structure |
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| Formula |
C173H290N50O49
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| Molecular Weight |
3854.524
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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(=O)CCC)[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/C173H290N50O49/c1-29-33-48-99(199-150(255)109(59-66-128(232)233)206-154(259)116(77-88(11)12)215-163(268)132(90(15)16)218-151(256)110(60-67-129(234)235)205-145(250)104(54-44-73-189-170(183)184)202-153(258)114(75-86(7)8)210-155(260)115(76-87(9)10)211-157(262)119(80-98-83-185-84-190-98)213-156(261)118(79-97-46-36-35-37-47-97)216-164(269)134(96(22)224)219-160(265)117(78-89(13)14)212-159(264)121(82-131(238)239)195-126(229)45-31-3)140(245)191-92(18)136(241)196-102(52-42-71-187-168(179)180)141(246)192-93(19)137(242)198-108(58-65-127(230)231)149(254)207-111(56-63-123(176)226)161(266)222-171(23,24)165(270)194-94(20)138(243)197-106(55-62-122(175)225)148(253)204-107-57-64-125(228)186-70-41-39-51-105(217-166(271)172(25,26)221-139(244)95(21)193-142(107)247)147(252)214-120(81-124(177)227)158(263)203-103(53-43-72-188-169(181)182)144(249)200-101(50-38-40-69-174)146(251)209-113(74-85(5)6)152(257)201-100(49-34-30-2)143(248)208-112(61-68-130(236)237)162(267)223-173(27,28)167(272)220-133(135(178)240)91(17)32-4/h35-37,46-47,83-96,99-121,132-134,224H,29-34,38-45,48-82,174H2,1-28H3,(H2,175,225)(H2,176,226)(H2,177,227)(H2,178,240)(H,185,190)(H,186,228)(H,191,245)(H,192,246)(H,193,247)(H,194,270)(H,195,229)(H,196,241)(H,197,243)(H,198,242)(H,199,255)(H,200,249)(H,201,257)(H,202,258)(H,203,263)(H,204,253)(H,205,250)(H,206,259)(H,207,254)(H,208,248)(H,209,251)(H,210,260)(H,211,262)(H,212,264)(H,213,261)(H,214,252)(H,215,268)(H,216,269)(H,217,271)(H,218,256)(H,219,265)(H,220,272)(H,221,244)(H,222,266)(H,223,267)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t91-,92-,93-,94-,95-,96+,99?,100?,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,132-,133-,134-/m0/s1
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| InChIKey |
SSPUJFNQTYPRJF-BWFHWBTCSA-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