General Information of the Compound
| Compound ID |
CP0468300
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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)-5-carbamimidamido-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(propanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C172H288N50O49
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| Molecular Weight |
3840.497
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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)CC)[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/C172H288N50O49/c1-29-33-47-98(198-149(254)108(58-65-127(231)232)205-153(258)115(76-87(11)12)214-162(267)131(89(15)16)217-150(255)109(59-66-128(233)234)204-144(249)103(53-44-72-188-169(182)183)201-152(257)113(74-85(7)8)209-154(259)114(75-86(9)10)210-156(261)118(79-97-82-184-83-189-97)212-155(260)117(78-96-45-36-35-37-46-96)215-163(268)133(95(22)223)218-159(264)116(77-88(13)14)211-158(263)120(81-130(237)238)194-124(227)32-4)139(244)190-91(18)135(240)195-101(51-42-70-186-167(178)179)140(245)191-92(19)136(241)197-107(57-64-126(229)230)148(253)206-110(55-62-122(175)225)160(265)221-170(23,24)164(269)193-93(20)137(242)196-105(54-61-121(174)224)147(252)203-106-56-63-125(228)185-69-41-39-50-104(216-165(270)171(25,26)220-138(243)94(21)192-141(106)246)146(251)213-119(80-123(176)226)157(262)202-102(52-43-71-187-168(180)181)143(248)199-100(49-38-40-68-173)145(250)208-112(73-84(5)6)151(256)200-99(48-34-30-2)142(247)207-111(60-67-129(235)236)161(266)222-172(27,28)166(271)219-132(134(177)239)90(17)31-3/h35-37,45-46,82-95,98-120,131-133,223H,29-34,38-44,47-81,173H2,1-28H3,(H2,174,224)(H2,175,225)(H2,176,226)(H2,177,239)(H,184,189)(H,185,228)(H,190,244)(H,191,245)(H,192,246)(H,193,269)(H,194,227)(H,195,240)(H,196,242)(H,197,241)(H,198,254)(H,199,248)(H,200,256)(H,201,257)(H,202,262)(H,203,252)(H,204,249)(H,205,258)(H,206,253)(H,207,247)(H,208,250)(H,209,259)(H,210,261)(H,211,263)(H,212,260)(H,213,251)(H,214,267)(H,215,268)(H,216,270)(H,217,255)(H,218,264)(H,219,271)(H,220,243)(H,221,265)(H,222,266)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t90-,91-,92-,93-,94-,95+,98?,99?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,120-,131-,132-,133-/m0/s1
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| InChIKey |
KLHWNUDQAIIMBE-PKGMMYNESA-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