General Information of the Compound
| Compound ID |
CP0404694
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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-[[(3S,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]-1-oxopropan-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]-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 |
C177H296N52O47
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| Molecular Weight |
3904.632
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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](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](C)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/C177H296N52O47/c1-30-33-47-106(206-156(260)116(58-64-134(238)239)214-160(264)122(74-90(10)11)223-169(273)137(94(18)19)225-157(261)117(59-65-135(240)241)213-151(255)112(53-44-70-194-175(187)188)210-159(263)120(72-88(6)7)218-161(265)121(73-89(8)9)219-164(268)126(78-105-84-190-86-196-105)221-162(266)124(76-103-45-36-35-37-46-103)224-170(274)139(101(26)230)226-167(271)123(75-91(12)13)220-166(270)128(80-136(242)243)202-102(27)231)146(250)197-96(21)141(245)203-110(51-42-68-192-173(183)184)148(252)198-97(22)142(246)205-115(57-63-133(236)237)155(259)215-118(55-61-130(180)233)168(272)229-176(28,81-92(14)15)171(275)201-99(24)144(248)204-113(54-60-129(179)232)154(258)212-114-56-62-132(235)191-67-41-39-50-109(209-163(267)125(77-104-83-189-85-195-104)216-143(247)98(23)199-149(114)253)153(257)222-127(79-131(181)234)165(269)211-111(52-43-69-193-174(185)186)150(254)207-108(49-38-40-66-178)152(256)217-119(71-87(4)5)158(262)208-107(48-34-31-2)147(251)200-100(25)145(249)228-177(29,82-93(16)17)172(276)227-138(140(182)244)95(20)32-3/h35-37,45-46,83-101,106-128,137-139,230H,30-34,38-44,47-82,178H2,1-29H3,(H2,179,232)(H2,180,233)(H2,181,234)(H2,182,244)(H,189,195)(H,190,196)(H,191,235)(H,197,250)(H,198,252)(H,199,253)(H,200,251)(H,201,275)(H,202,231)(H,203,245)(H,204,248)(H,205,246)(H,206,260)(H,207,254)(H,208,262)(H,209,267)(H,210,263)(H,211,269)(H,212,258)(H,213,255)(H,214,264)(H,215,259)(H,216,247)(H,217,256)(H,218,265)(H,219,268)(H,220,270)(H,221,266)(H,222,257)(H,223,273)(H,224,274)(H,225,261)(H,226,271)(H,227,276)(H,228,249)(H,229,272)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)/t95-,96-,97-,98-,99-,100-,101+,106?,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,126-,127-,128-,137-,138-,139-,176?,177?/m0/s1
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| InChIKey |
GIVRAQSBULHOAR-JVECSKCVSA-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