General Information of the Compound
Compound ID
CP0568618
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-[[(3R,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-[[4-(carbamoylamino)phenyl]methyl]-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
Formula
C183H302N52O50
Molecular Weight
4030.743
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](Cc2ccc(NC(N)=O)cc2)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/C183H302N52O50/c1-29-32-46-109(211-160(267)119(61-68-138(244)245)219-164(271)126(79-93(10)11)229-174(281)142(97(18)19)231-161(268)120(62-69-139(246)247)218-155(262)115(52-43-75-200-180(193)194)215-163(270)124(77-91(6)7)224-165(272)125(78-92(8)9)225-168(275)130(83-108-88-196-89-201-108)227-167(274)129(81-105-44-35-34-36-45-105)230-175(282)144(103(25)236)232-171(278)127(80-94(12)13)226-170(277)132(85-141(250)251)206-104(26)237)150(257)202-99(21)146(253)208-113(50-41-73-198-178(189)190)151(258)203-100(22)147(254)210-118(60-67-137(242)243)159(266)220-121(58-65-134(186)239)172(279)234-182(27,86-95(14)15)176(283)205-102(24)149(256)209-116(57-64-133(185)238)158(265)217-117-59-66-136(241)197-72-40-38-49-112(214-166(273)128(222-148(255)101(23)204-152(117)259)82-106-53-55-107(56-54-106)207-181(195)285)157(264)228-131(84-135(187)240)169(276)216-114(51-42-74-199-179(191)192)154(261)212-111(48-37-39-71-184)156(263)223-123(76-90(4)5)162(269)213-110(47-33-30-2)153(260)221-122(63-70-140(248)249)173(280)235-183(28,87-96(16)17)177(284)233-143(145(188)252)98(20)31-3/h34-36,44-45,53-56,88-103,109-132,142-144,236H,29-33,37-43,46-52,57-87,184H2,1-28H3,(H2,185,238)(H2,186,239)(H2,187,240)(H2,188,252)(H,196,201)(H,197,241)(H,202,257)(H,203,258)(H,204,259)(H,205,283)(H,206,237)(H,208,253)(H,209,256)(H,210,254)(H,211,267)(H,212,261)(H,213,269)(H,214,273)(H,215,270)(H,216,276)(H,217,265)(H,218,262)(H,219,271)(H,220,266)(H,221,260)(H,222,255)(H,223,263)(H,224,272)(H,225,275)(H,226,277)(H,227,274)(H,228,264)(H,229,281)(H,230,282)(H,231,268)(H,232,278)(H,233,284)(H,234,279)(H,235,280)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)(H3,195,207,285)/t98-,99-,100-,101-,102-,103+,109?,110?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129+,130-,131-,132-,142-,143-,144-,182?,183?/m0/s1
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InChIKey
DPWVREXTMYDVOL-UPQSNZJWSA-N
Physicochemical Property
logP
-9.58299
Rotatable Bonds
129
Heavy Atom Count
285
Polar Areas
1664.01
Hydrogen Bond Donor Count
57
Hydrogen Bond Acceptor Count
50
Complexity
285

"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).

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PubChem ID
CID: 127031741
ChEMBL ID
CHEMBL3774868
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000583 COS-M6 Chlorocebus aethiops (Green monkey)  1
1
Ki = 0.22 nM
   TI
   LI
   LO
   TS
Protein ID: PT02596, Corticotropin-releasing factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000583 COS-M6 Chlorocebus aethiops (Green monkey)  1
1
Ki = 0.44 nM
   TI
   LI
   LO
   TS