General Information of the Compound
| Compound ID |
CP0409698
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| Compound Name |
2-[(3S,6S,9S,12S,15R,20R,23S,26S)-15-amino-20-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-23-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-6-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid
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| Structure |
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| Formula |
C55H77N13O13S2
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| Molecular Weight |
1192.433
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C55H77N13O13S2/c1-6-29(3)43(52(78)60-36(46(57)72)21-32-15-10-8-11-16-32)65-50(76)40-27-83-82-26-35(56)47(73)61-38(24-42(70)71)49(75)67-45(31(5)69)54(80)62-37(23-34-25-58-28-59-34)48(74)63-39(22-33-17-12-9-13-18-33)55(81)68-20-14-19-41(68)51(77)66-44(30(4)7-2)53(79)64-40/h8-13,15-18,25,28-31,35-41,43-45,69H,6-7,14,19-24,26-27,56H2,1-5H3,(H2,57,72)(H,58,59)(H,60,78)(H,61,73)(H,62,80)(H,63,74)(H,64,79)(H,65,76)(H,66,77)(H,67,75)(H,70,71)/t29-,30-,31+,35-,36-,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1
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| InChIKey |
GFWIUPQTKKGQNI-JVQZWYCMSA-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