General Information of the Compound
| Compound ID |
CP0484930
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[4-fluoro-4-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butylcarbamoyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-1-yl]hexylamino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C111H167FN30O26
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| Molecular Weight |
2356.739
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCn1nnc2c1CCCCCC2(F)C(=O)NCCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
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| InChI |
InChI=1S/C111H167FN30O26/c1-4-5-27-77(127-106(165)86(67-144)133-103(162)82(56-71-33-35-74(145)36-34-71)130-105(164)85(66-143)118-41-18-6-7-21-46-142-87-31-12-9-16-39-111(112,96(87)135-136-142)109(168)120-43-20-19-42-119-90(147)62-137-47-49-138(63-92(150)151)51-53-140(65-94(154)155)54-52-139(50-48-137)64-93(152)153)99(158)128-79(37-38-91(148)149)101(160)132-84(58-73-60-117-68-124-73)104(163)129-81(55-70-24-10-8-11-25-70)102(161)126-78(30-22-44-121-110(115)116)100(159)131-83(57-72-59-122-76-28-14-13-26-75(72)76)98(157)123-61-89(146)125-80(29-15-17-40-113)108(167)141-45-23-32-88(141)107(166)134-95(69(2)3)97(114)156/h8,10-11,13-14,24-26,28,33-36,59-60,68-69,77-86,88,95,118,122,143-145H,4-7,9,12,15-23,27,29-32,37-58,61-67,113H2,1-3H3,(H2,114,156)(H,117,124)(H,119,147)(H,120,168)(H,123,157)(H,125,146)(H,126,161)(H,127,165)(H,128,158)(H,129,163)(H,130,164)(H,131,159)(H,132,160)(H,133,162)(H,134,166)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H4,115,116,121)/t77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,88-,95-,111?/m0/s1
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| InChIKey |
COFJQEKKNHZDRJ-NUCPMCLHSA-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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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