General Information of the Compound
Compound ID
CP0808980
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-6-[[2-[4-[3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-prop-2-enoxycarbonyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3-oxopropyl]triazol-1-yl]acetyl]amino]-1-amino-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid
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Structure
Formula
C182H286N44O57
Molecular Weight
4002.541
Canonical SMILES
C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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InChI
InChI=1S/C182H286N44O57/c1-23-70-282-177(281)182-64-58-101(92(12)13)146(182)102-37-47-128-179(20)62-60-129(178(18,19)127(179)59-63-181(128,22)180(102,21)65-66-182)283-145(253)57-34-98-82-226(225-224-98)83-139(242)194-68-29-27-30-103(150(192)254)198-138(241)61-69-195-151(255)114(71-88(4)5)209-162(266)115(72-89(6)7)210-160(264)111(44-54-142(247)248)203-154(258)106(39-49-131(185)234)201-157(261)110(43-53-141(245)246)206-166(270)121(78-135(189)238)214-152(256)104(31-26-28-67-183)199-156(260)109(42-52-140(243)244)202-153(257)105(38-48-130(184)233)200-155(259)107(40-50-132(186)235)205-165(269)122(79-136(190)239)215-159(263)108(41-51-133(187)236)207-171(275)124(84-227)218-161(265)112(45-55-143(249)250)204-158(262)113(46-56-144(251)252)208-174(278)147(93(14)24-2)221-168(272)116(73-90(8)9)211-172(276)125(85-228)219-163(267)119(76-99-81-193-87-196-99)217-175(279)148(94(15)25-3)222-169(273)117(74-91(10)11)212-173(277)126(86-229)220-176(280)149(95(16)230)223-170(274)118(75-97-32-35-100(232)36-33-97)213-167(271)123(80-137(191)240)216-164(268)120(77-134(188)237)197-96(17)231/h23,32-33,35-36,81-82,87-91,93-95,101-129,146-149,227-230,232H,1,12,24-31,34,37-80,83-86,183H2,2-11,13-22H3,(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,238)(H2,190,239)(H2,191,240)(H2,192,254)(H,193,196)(H,194,242)(H,195,255)(H,197,231)(H,198,241)(H,199,260)(H,200,259)(H,201,261)(H,202,257)(H,203,258)(H,204,262)(H,205,269)(H,206,270)(H,207,275)(H,208,278)(H,209,266)(H,210,264)(H,211,276)(H,212,277)(H,213,271)(H,214,256)(H,215,263)(H,216,268)(H,217,279)(H,218,265)(H,219,267)(H,220,280)(H,221,272)(H,222,273)(H,223,274)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)/t93-,94-,95+,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,146+,147-,148-,149-,179-,180+,181+,182-/m0/s1
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InChIKey
PVHRDHQISONLPC-WHKHFNMHSA-N
Physicochemical Property
logP
-11.5381
Rotatable Bonds
131
Heavy Atom Count
283
Polar Areas
1657.37
Hydrogen Bond Donor Count
50
Hydrogen Bond Acceptor Count
57
Complexity
283

"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: 118716091
ChEMBL ID
CHEMBL3341854
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: PT00252, Env polyprotein
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000291 HL2/3
 Cell Line Info 
Homo sapiens (Human)  3
1
EC50 = 3.94 nM
 Bioactivity Info 
   TI
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2
EC50 = 13 nM
 Bioactivity Info 
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3
EC50 = 139 nM
 Bioactivity Info 
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Biochemical Assays
1 IC50 = 8310 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000262 MT-2
 Cell Line Info 
Homo sapiens (Human)  1
1
CC50 = 14.3 nM
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