General Information of the Compound
| Compound ID |
CP0519251
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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)-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]-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-oxopropan-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 |
C177H295N51O48
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| Molecular Weight |
3905.616
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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](C)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)NC(C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C177H295N51O48/c1-30-33-47-106(205-155(259)115(57-63-133(236)237)212-159(263)122(74-90(10)11)222-169(273)137(94(18)19)224-156(260)116(58-64-134(238)239)211-151(255)112(53-44-70-193-175(186)187)209-158(262)120(72-88(6)7)217-160(264)121(73-89(8)9)218-163(267)126(78-105-84-189-86-195-105)220-161(265)124(76-103-45-36-35-37-46-103)223-170(274)139(101(26)229)225-166(270)123(75-91(12)13)219-165(269)128(80-136(242)243)201-102(27)230)146(250)197-97(22)143(247)202-110(51-42-68-191-173(182)183)147(251)198-98(23)144(248)204-114(56-62-132(234)235)154(258)213-117(54-60-129(179)231)167(271)227-176(28,81-92(14)15)171(275)200-100(25)141(245)196-96(21)142(246)203-113-55-61-131(233)190-67-41-39-50-109(208-162(266)125(77-104-83-188-85-194-104)215-145(249)99(24)199-148(113)252)153(257)221-127(79-130(180)232)164(268)210-111(52-43-69-192-174(184)185)150(254)206-108(49-38-40-66-178)152(256)216-119(71-87(4)5)157(261)207-107(48-34-31-2)149(253)214-118(59-65-135(240)241)168(272)228-177(29,82-93(16)17)172(276)226-138(140(181)244)95(20)32-3/h35-37,45-46,83-101,106-128,137-139,229H,30-34,38-44,47-82,178H2,1-29H3,(H2,179,231)(H2,180,232)(H2,181,244)(H,188,194)(H,189,195)(H,190,233)(H,196,245)(H,197,250)(H,198,251)(H,199,252)(H,200,275)(H,201,230)(H,202,247)(H,203,246)(H,204,248)(H,205,259)(H,206,254)(H,207,261)(H,208,266)(H,209,262)(H,210,268)(H,211,255)(H,212,263)(H,213,258)(H,214,253)(H,215,249)(H,216,256)(H,217,264)(H,218,267)(H,219,269)(H,220,265)(H,221,257)(H,222,273)(H,223,274)(H,224,260)(H,225,270)(H,226,276)(H,227,271)(H,228,272)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)/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 |
KYGHKLLFJSRSIB-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