General Information of the Compound
| Compound ID |
CP0862817
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| Compound Name |
(S)-N1-((2R,3S,6S,9S,12R,15S,18S,21S,24S,27S,39R)-21-((1H-imidazol-5-yl)methyl)-6,18-bis((1H-indol-3-yl)methyl)-43-amino-9-(3-amino-3-oxopropyl)-24-(aminomethyl)-27-benzyl-39-carbamoyl-2-hydroxy-15-(4-hydroxybenzyl)-12-(mercaptomethyl)-4,7,10,13,16,19,22,25,28,31,37-undecaoxo-35-oxa-5,8,11,14,17,20,23,26,29,32,38-undecaazatritetracontan-3-yl)-2-((R)-2-acetamido-3-mercaptopropanamido)pentanediamide
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| Structure |
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| Formula |
C83H111N23O20S2
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| Molecular Weight |
1815.076
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[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](Cc1cnc[nH]1)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C83H111N23O20S2/c1-44(107)71(106-75(117)58(24-26-68(87)111)98-81(123)65(41-127)95-45(2)108)83(125)103-62(33-49-37-92-55-17-9-7-15-53(49)55)77(119)97-57(23-25-67(86)110)74(116)105-66(42-128)82(124)100-60(31-47-19-21-51(109)22-20-47)76(118)101-61(32-48-36-91-54-16-8-6-14-52(48)54)78(120)102-63(34-50-38-89-43-94-50)79(121)104-64(35-85)80(122)99-59(30-46-12-4-3-5-13-46)73(115)93-39-69(112)90-28-29-126-40-70(113)96-56(72(88)114)18-10-11-27-84/h3-9,12-17,19-22,36-38,43-44,56-66,71,91-92,107,109,127-128H,10-11,18,23-35,39-42,84-85H2,1-2H3,(H2,86,110)(H2,87,111)(H2,88,114)(H,89,94)(H,90,112)(H,93,115)(H,95,108)(H,96,113)(H,97,119)(H,98,123)(H,99,122)(H,100,124)(H,101,118)(H,102,120)(H,103,125)(H,104,121)(H,105,116)(H,106,117)/t44-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,71+/m1/s1
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| InChIKey |
SDBQXKSOBHSCQS-GBPUNEFJSA-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