General Information of the Compound
| Compound ID |
CP0964577
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| Compound Name |
(4S)-4-[[(2S)-3-[[(2S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
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| Formula |
C141H247N45O37S
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| Molecular Weight |
3196.872
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C141H247N45O37S/c1-16-77(9)112(185-130(215)97(46-50-104(148)190)170-117(202)81(13)164-120(205)93(44-33-62-157-140(152)153)178-136(221)111(76(7)8)184-129(214)92(42-25-31-60-147)172-127(212)98(49-53-109(197)198)177-121(206)87(43-32-61-156-139(150)151)166-105(191)70-163-119(204)96(48-52-108(195)196)176-131(216)100(65-74(3)4)180-126(211)91(41-24-30-59-146)179-138(223)113(78(10)17-2)186-137(222)110(75(5)6)165-82(14)189)135(220)161-67-79(11)115(200)160-68-80(12)116(201)169-95(47-51-107(193)194)118(203)162-71-106(192)167-99(54-64-224-15)128(213)182-102(72-187)133(218)175-90(40-23-29-58-145)125(210)181-101(66-83-69-159-85-36-19-18-35-84(83)85)132(217)183-103(73-188)134(219)174-89(39-22-28-57-144)123(208)173-94(45-34-63-158-141(154)155)124(209)171-88(38-21-27-56-143)122(207)168-86(114(149)199)37-20-26-55-142/h18-19,35-36,69,74-81,86-103,110-113,159,187-188H,16-17,20-34,37-68,70-73,142-147H2,1-15H3,(H2,148,190)(H2,149,199)(H,160,200)(H,161,220)(H,162,203)(H,163,204)(H,164,205)(H,165,189)(H,166,191)(H,167,192)(H,168,207)(H,169,201)(H,170,202)(H,171,209)(H,172,212)(H,173,208)(H,174,219)(H,175,218)(H,176,216)(H,177,206)(H,178,221)(H,179,223)(H,180,211)(H,181,210)(H,182,213)(H,183,217)(H,184,214)(H,185,215)(H,186,222)(H,193,194)(H,195,196)(H,197,198)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t77-,78-,79-,80-,81-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-/m0/s1
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| InChIKey |
TWAHDVABYRLRCL-SRTNMRKJSA-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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| ChEMBL ID | |||||||||||||||||||
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