General Information of the Compound
| Compound ID |
CP0900055
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,27R)-8-((1H-indol-3-yl)methyl)-31-amino-17-benzyl-27-carbamoyl-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-isopropyl-1-mercapto-3,6,9,12,15,18,21,25-octaoxo-4,7,10,13,16,19,22,26-octaazahentriacontan-2-yl)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-guanidinopropyl)-5-((R)-1-hydroxyethyl)-11-(mercaptomethyl)-9-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)pentanediamide
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| Structure |
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| Formula |
C86H123N25O18S2
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| Molecular Weight |
1859.221
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C86H123N25O18S2/c1-46(2)71(82(127)106-61(37-49-17-7-6-8-18-49)74(119)99-43-70(117)94-36-32-69(116)101-58(73(89)118)23-13-14-33-87)109-76(121)59(24-15-34-95-85(90)91)102-78(123)63(39-51-41-97-56-21-11-9-19-54(51)56)105-77(122)62(38-50-26-28-53(114)29-27-50)104-80(125)65(44-130)108-75(120)60(30-31-68(88)115)103-79(124)64(40-52-42-98-57-22-12-10-20-55(52)57)107-83(128)72(47(3)112)110-81(126)67(25-16-35-96-86(92)93)111(5)84(129)66(45-131)100-48(4)113/h6-12,17-22,26-29,41-42,46-47,58-67,71-72,97-98,112,114,130-131H,13-16,23-25,30-40,43-45,87H2,1-5H3,(H2,88,115)(H2,89,118)(H,94,117)(H,99,119)(H,100,113)(H,101,116)(H,102,123)(H,103,124)(H,104,125)(H,105,122)(H,106,127)(H,107,128)(H,108,120)(H,109,121)(H,110,126)(H4,90,91,95)(H4,92,93,96)/t47-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,71+,72+/m1/s1
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| InChIKey |
PUTHVSJBZSEMFK-HYHYDALHSA-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