General Information of the Compound
| Compound ID |
CP0953903
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,12S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-12-(4-aminobutyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-22-mercapto-12,22-dimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C84H121N21O20S2
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| Molecular Weight |
1809.153
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C84H121N21O20S2/c1-44(106)67(103-72(115)56(28-30-63(87)109)96-79(122)68(82(4,5)126)94-46(3)108)78(121)100-61(40-51-43-93-54-20-12-11-19-53(51)54)75(118)95-57(29-31-64(88)110)73(116)104-69(83(6,7)127)80(123)101-59(38-47-23-26-52(27-24-47)125-36-34-86)74(117)98-60(39-48-22-25-49-17-9-10-18-50(49)37-48)77(120)105-84(8,32-14-15-33-85)81(124)102-55(21-13-16-35-92-45(2)107)71(114)99-62(42-66(90)112)76(119)97-58(70(91)113)41-65(89)111/h9-12,17-20,22-27,37,43-44,55-62,67-69,93,106,126-127H,13-16,21,28-36,38-42,85-86H2,1-8H3,(H2,87,109)(H2,88,110)(H2,89,111)(H2,90,112)(H2,91,113)(H,92,107)(H,94,108)(H,95,118)(H,96,122)(H,97,119)(H,98,117)(H,99,114)(H,100,121)(H,101,123)(H,102,124)(H,103,115)(H,104,116)(H,105,120)/t44-,55+,56+,57+,58+,59+,60+,61+,62+,67+,68-,69-,84+/m1/s1
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| InChIKey |
XZQPBNZTDLSNCK-YQWXFBQZSA-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