General Information of the Compound
| Compound ID |
CP0941157
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| Compound Name |
(S)-4-(4-((S)-2-((S)-2-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((R)-2-acetamido-3-phenylpropanamido)-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(naphthalen-2-yl)propanamido)tetrahydro-2H-pyran-4-carboxamido)-5-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C86H110N20O23S
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| Molecular Weight |
1824.01
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCOCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C86H110N20O23S/c1-45(107)72-84(126)102-64(40-52-43-93-55-15-9-8-14-54(52)55)80(122)96-56(22-25-67(88)109)74(116)103-66(44-130-35-28-59(76(118)95-57(77(119)105-72)23-26-68(89)110)97-78(120)61(94-46(2)108)37-47-10-4-3-5-11-47)82(124)99-62(38-48-17-20-53(21-18-48)129-34-31-87)79(121)100-63(39-49-16-19-50-12-6-7-13-51(50)36-49)83(125)106-86(29-32-128-33-30-86)85(127)104-58(24-27-71(113)114)75(117)101-65(42-70(91)112)81(123)98-60(73(92)115)41-69(90)111/h3-21,36,43,45,56-66,72,93,107H,22-35,37-42,44,87H2,1-2H3,(H2,88,109)(H2,89,110)(H2,90,111)(H2,91,112)(H2,92,115)(H,94,108)(H,95,118)(H,96,122)(H,97,120)(H,98,123)(H,99,124)(H,100,121)(H,101,117)(H,102,126)(H,103,116)(H,104,127)(H,105,119)(H,106,125)(H,113,114)/t45-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,72+/m1/s1
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| InChIKey |
BNPFEMHTPIPXCV-CVTAPTCVSA-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