General Information of the Compound
| Compound ID |
CP0421294
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| Compound Name |
[9-[2-[4-[4-[[(Z,2R,7R)-7-amino-1,8-bis[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxooct-4-en-2-yl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
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| Structure |
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| Formula |
C116H163ClN30O20
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| Molecular Weight |
2333.223
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| Canonical SMILES |
[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(CC3)C(=O)CCC(=O)N[C@H](C\C=C/C[C@@H](N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C116H162N30O20.ClH/c1-9-143(10-2)73-37-47-81-95(65-73)166-96-66-74(144(11-3)12-4)38-48-82(96)99(81)79-21-13-14-22-80(79)112(165)146-57-55-145(56-58-146)98(152)50-49-97(151)132-84(103(156)142-94(64-72-35-45-78(150)46-36-72)111(164)136-88(28-20-54-131-116(126)127)107(160)141-92(60-68(7)8)109(162)134-86(26-18-52-129-114(122)123)105(158)138-90(101(119)154)62-70-31-41-76(148)42-32-70)24-16-15-23-83(117)102(155)139-93(63-71-33-43-77(149)44-34-71)110(163)135-87(27-19-53-130-115(124)125)106(159)140-91(59-67(5)6)108(161)133-85(25-17-51-128-113(120)121)104(157)137-89(100(118)153)61-69-29-39-75(147)40-30-69;/h13-16,21-22,29-48,65-68,83-94H,9-12,17-20,23-28,49-64,117H2,1-8H3,(H34-,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164);1H/b16-15-;/t83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+;/m1./s1
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| InChIKey |
TUDDJFJZZOWVBL-HCLYYFGPSA-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