General Information of the Compound
| Compound ID |
CP0969172
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| Compound Name |
(S)-2-((6R,9R,12S,15S,18S)-18-((1H-indol-3-yl)methyl)-6-acetamido-1-amino-12-(3-amino-3-oxopropyl)-15-((R)-1-hydroxyethyl)-1-imino-9-(2-mercaptopropan-2-yl)-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-22-mercapto-12,12,22-trimethyl-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 |
C87H126N24O21S2
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| Molecular Weight |
1908.246
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)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(=O)[C@@H](CCCNC(=N)N)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/C87H126N24O21S2/c1-44(112)68(108-73(121)57(29-31-64(89)115)101-81(129)69(86(6,7)133)109-74(122)55(99-46(3)114)22-16-35-97-84(94)95)80(128)105-62(40-51-43-98-54-20-13-12-19-53(51)54)77(125)100-58(30-32-65(90)116)75(123)110-70(87(8,9)134)82(130)106-60(38-47-24-27-52(28-25-47)132-36-33-88)76(124)103-61(39-48-23-26-49-17-10-11-18-50(49)37-48)79(127)111-85(4,5)83(131)107-56(21-14-15-34-96-45(2)113)72(120)104-63(42-67(92)118)78(126)102-59(71(93)119)41-66(91)117/h10-13,17-20,23-28,37,43-44,55-63,68-70,98,112,133-134H,14-16,21-22,29-36,38-42,88H2,1-9H3,(H2,89,115)(H2,90,116)(H2,91,117)(H2,92,118)(H2,93,119)(H,96,113)(H,99,114)(H,100,125)(H,101,129)(H,102,126)(H,103,124)(H,104,120)(H,105,128)(H,106,130)(H,107,131)(H,108,121)(H,109,122)(H,110,123)(H,111,127)(H4,94,95,97)/t44-,55-,56+,57+,58+,59+,60+,61+,62+,63+,68+,69-,70-/m1/s1
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| InChIKey |
ZVQMDGNXNVUDFH-FTPWBBLSSA-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