General Information of the Compound
| Compound ID |
CP0468302
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-4-carboxy-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C186H298N52O49
|
||||||||||||||||||
| Molecular Weight |
4046.745
|
||||||||||||||||||
| 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(Cc1ccc2ccccc2c1)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C186H298N52O49/c1-28-30-47-113(214-163(269)122(59-66-142(247)248)221-166(272)129(77-95(9)10)232-178(284)146(99(17)18)234-164(270)123(60-67-143(249)250)220-158(264)118(52-42-73-203-184(196)197)217-165(271)126(74-92(3)4)226-167(273)128(76-94(7)8)227-172(278)134(83-112-89-199-91-205-112)230-170(276)131(80-107-43-32-31-33-44-107)233-179(285)148(105(24)239)235-175(281)130(78-96(11)12)228-174(280)136(85-145(253)254)210-106(25)240)154(260)206-101(20)150(256)211-116(50-40-71-201-182(192)193)155(261)207-102(21)151(257)213-121(58-65-141(245)246)162(268)222-124(56-63-138(189)242)176(282)237-185(26,86-97(13)14)180(286)209-104(23)153(259)212-119(55-62-137(188)241)161(267)219-120-57-64-140(244)200-70-39-37-49-115(216-171(277)133(82-111-88-198-90-204-111)224-152(258)103(22)208-156(120)262)160(266)231-135(84-139(190)243)173(279)218-117(51-41-72-202-183(194)195)157(263)215-114(48-36-38-69-187)159(265)225-127(75-93(5)6)168(274)229-132(81-108-53-54-109-45-34-35-46-110(109)79-108)169(275)223-125(61-68-144(251)252)177(283)238-186(27,87-98(15)16)181(287)236-147(149(191)255)100(19)29-2/h31-35,43-46,53-54,79,88-105,113-136,146-148,239H,28-30,36-42,47-52,55-78,80-87,187H2,1-27H3,(H2,188,241)(H2,189,242)(H2,190,243)(H2,191,255)(H,198,204)(H,199,205)(H,200,244)(H,206,260)(H,207,261)(H,208,262)(H,209,286)(H,210,240)(H,211,256)(H,212,259)(H,213,257)(H,214,269)(H,215,263)(H,216,277)(H,217,271)(H,218,279)(H,219,267)(H,220,264)(H,221,272)(H,222,268)(H,223,275)(H,224,258)(H,225,265)(H,226,273)(H,227,278)(H,228,280)(H,229,274)(H,230,276)(H,231,266)(H,232,284)(H,233,285)(H,234,270)(H,235,281)(H,236,287)(H,237,282)(H,238,283)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t100-,101-,102-,103-,104-,105+,113?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131+,132?,133-,134-,135-,136-,146-,147-,148-,185?,186?/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XZLCNBVVRVYDMR-POKSWYTKSA-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