General Information of the Compound
| Compound ID |
CP0443509
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-(decanoylamino)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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C179H302N50O49
|
||||||||||||||||||
| Molecular Weight |
3938.686
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(CCCC)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C179H302N50O49/c1-29-33-36-37-38-39-43-60-132(235)201-127(88-137(244)245)165(270)218-123(84-95(13)14)166(271)225-140(102(22)230)170(275)222-124(85-103-51-41-40-42-52-103)162(267)219-125(86-104-89-191-90-196-104)163(268)217-121(82-93(9)10)161(266)216-120(81-92(7)8)159(264)208-110(59-50-79-195-176(189)190)151(256)211-116(66-73-135(240)241)157(262)224-138(96(15)16)169(274)221-122(83-94(11)12)160(265)212-115(65-72-134(238)239)156(261)205-105(53-34-30-2)146(251)197-98(18)142(247)202-108(57-48-77-193-174(185)186)147(252)198-99(19)143(248)204-114(64-71-133(236)237)155(260)213-117(62-69-129(182)232)167(272)228-177(23,24)171(276)200-100(20)144(249)203-112(61-68-128(181)231)154(259)210-113-63-70-131(234)192-76-47-45-56-111(223-172(277)178(25,26)227-145(250)101(21)199-148(113)253)153(258)220-126(87-130(183)233)164(269)209-109(58-49-78-194-175(187)188)150(255)206-107(55-44-46-75-180)152(257)215-119(80-91(5)6)158(263)207-106(54-35-31-3)149(254)214-118(67-74-136(242)243)168(273)229-179(27,28)173(278)226-139(141(184)246)97(17)32-4/h40-42,51-52,89-102,105-127,138-140,230H,29-39,43-50,53-88,180H2,1-28H3,(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,246)(H,191,196)(H,192,234)(H,197,251)(H,198,252)(H,199,253)(H,200,276)(H,201,235)(H,202,247)(H,203,249)(H,204,248)(H,205,261)(H,206,255)(H,207,263)(H,208,264)(H,209,269)(H,210,259)(H,211,256)(H,212,265)(H,213,260)(H,214,254)(H,215,257)(H,216,266)(H,217,268)(H,218,270)(H,219,267)(H,220,258)(H,221,274)(H,222,275)(H,223,277)(H,224,262)(H,225,271)(H,226,278)(H,227,250)(H,228,272)(H,229,273)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t97-,98-,99-,100-,101-,102+,105?,106?,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,126-,127-,138-,139-,140-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HOVWNYNRESPXLT-CUSVNKBZSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
Protein ID: PT02596, Corticotropin-releasing factor receptor 2