General Information of the Compound
| Compound ID |
CP0544029
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| Compound Name |
2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S,38S,39R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-8-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-26-(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-29-methyl-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-39-phenyl-32-[(4-phenylphenyl)methyl]-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
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| Structure |
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| Formula |
C99H146N32O21S2
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| Molecular Weight |
2184.594
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(C)=O)c1ccccc1
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| InChI |
InChI=1S/C99H146N32O21S2/c1-53(2)46-69-87(144)121-70(47-57-30-34-60(35-31-57)59-20-9-7-10-21-59)86(143)115-55(5)81(138)125-73(50-132)89(146)122-71(48-58-32-36-62(134)37-33-58)88(145)124-72(49-77(135)136)94(151)130-44-19-29-76(130)91(148)128-78(54(3)4)92(149)126-74(90(147)120-66(26-16-40-111-97(103)104)83(140)117-64(80(100)137)25-15-39-110-96(101)102)51-153-154-52-75(95(152)131-45-38-63(79(131)93(150)123-69)61-22-11-8-12-23-61)127-85(142)68(28-18-42-113-99(107)108)119-84(141)67(27-17-41-112-98(105)106)118-82(139)65(116-56(6)133)24-13-14-43-114-129-109/h7-12,20-23,30-37,53-55,63-76,78-79,132,134H,13-19,24-29,38-52H2,1-6H3,(H2,100,137)(H,115,143)(H,116,133)(H,117,140)(H,118,139)(H,119,141)(H,120,147)(H,121,144)(H,122,146)(H,123,150)(H,124,145)(H,125,138)(H,126,149)(H,127,142)(H,128,148)(H,135,136)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t55-,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-/m0/s1
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| InChIKey |
PVEWEDGJMHIKGE-GAXNGBBSSA-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