General Information of the Compound
| Compound ID |
CP0941159
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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-amino-3-oxopropyl)-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 |
C85H119N23O19S2
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| Molecular Weight |
1831.163
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)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/C85H119N23O19S2/c1-45(2)71(82(125)103-60(36-48-16-7-6-8-17-48)74(117)96-42-70(115)92-35-32-69(114)98-57(73(89)116)22-13-14-33-86)106-76(119)58(23-15-34-93-85(90)91)99-78(121)62(38-50-40-94-55-20-11-9-18-53(50)55)102-77(120)61(37-49-24-26-52(111)27-25-49)101-80(123)64(43-128)105-75(118)59(28-30-67(87)112)100-79(122)63(39-51-41-95-56-21-12-10-19-54(51)56)104-83(126)72(46(3)109)107-81(124)66(29-31-68(88)113)108(5)84(127)65(44-129)97-47(4)110/h6-12,16-21,24-27,40-41,45-46,57-66,71-72,94-95,109,111,128-129H,13-15,22-23,28-39,42-44,86H2,1-5H3,(H2,87,112)(H2,88,113)(H2,89,116)(H,92,115)(H,96,117)(H,97,110)(H,98,114)(H,99,121)(H,100,122)(H,101,123)(H,102,120)(H,103,125)(H,104,126)(H,105,118)(H,106,119)(H,107,124)(H4,90,91,93)/t46-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,71+,72+/m1/s1
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| InChIKey |
KYDYPARAQHMWSJ-JFILWDMUSA-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