General Information of the Compound
| Compound ID |
CP0894448
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| Compound Name |
(S)-N1-((3S,6S,9S,12S,15S,18S,21R,24S,27S,30S,31R)-27-((1H-indol-3-yl)methyl)-18-(4-(2-acetamidoethoxy)benzyl)-1-amino-6-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-9-(4-aminobutyl)-3-carbamoyl-31-hydroxy-12-isopropyl-21-(2-mercaptopropan-2-yl)-12-methyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20,23,26,29-decaoxo-4,7,10,13,16,19,22,25,28-nonaazadotriacontan-30-yl)-2-((R)-2-acetamido-3-mercapto-3-methylbutanamido)pentanediamide
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| Structure |
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| Formula |
C83H118N20O20S2
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| Molecular Weight |
1780.111
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| Canonical SMILES |
CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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](Cc2ccc3ccccc3c2)C(=O)N[C@](C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)cc1
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| InChI |
InChI=1S/C83H118N20O20S2/c1-42(2)83(10,80(122)100-54(21-15-16-32-84)70(112)97-61(40-65(88)110)75(117)95-57(69(89)111)39-64(87)109)103-76(118)59(37-47-22-25-48-17-11-12-18-49(48)35-47)96-73(115)58(36-46-23-26-51(27-24-46)123-34-33-90-44(4)105)99-79(121)68(82(8,9)125)102-72(114)56(29-31-63(86)108)93-74(116)60(38-50-41-91-53-20-14-13-19-52(50)53)98-77(119)66(43(3)104)101-71(113)55(28-30-62(85)107)94-78(120)67(81(6,7)124)92-45(5)106/h11-14,17-20,22-27,35,41-43,54-61,66-68,91,104,124-125H,15-16,21,28-34,36-40,84H2,1-10H3,(H2,85,107)(H2,86,108)(H2,87,109)(H2,88,110)(H2,89,111)(H,90,105)(H,92,106)(H,93,116)(H,94,120)(H,95,117)(H,96,115)(H,97,112)(H,98,119)(H,99,121)(H,100,122)(H,101,113)(H,102,114)(H,103,118)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67-,68-,83+/m1/s1
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| InChIKey |
YFEFEEXHGQRGOW-OBTYZVSESA-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