General Information of the Compound
| Compound ID |
CP0931036
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| Compound Name |
2-[(7R,10S,13S,19S,22S,25R,28S,31S,34S,37S,40S,43R)-37-(2-amino-2-oxoethyl)-7-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-43-[[(2S)-2-aminopropanoyl]amino]-10-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-13,31-bis(1H-indol-3-ylmethyl)-19,28-bis(2-methylpropyl)-40-(2-methylsulfanylethyl)-9,12,15,18,21,24,27,30,33,36,39,42-dodecaoxo-5,45,50-trithia-8,11,14,17,20,23,26,29,32,35,38,41-dodecazatricyclo[23.23.3.13,47]dopentaconta-1(48),2,47(52)-trien-34-yl]acetic acid
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| Structure |
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| Formula |
C80H111N19O20S4
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| Molecular Weight |
1787.149
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C80H111N19O20S4/c1-38(2)19-53-69(108)86-30-64(103)88-55(24-46-28-84-50-15-11-9-13-48(46)50)75(114)99-66(42(7)101)80(119)98-60(77(116)87-41(6)67(83)106)35-121-32-43-21-44-23-45(22-43)34-123-37-62(79(118)95-59(31-100)76(115)90-53)97-71(110)54(20-39(3)4)91-72(111)56(25-47-29-85-51-16-12-10-14-49(47)51)92-74(113)58(27-65(104)105)94-73(112)57(26-63(82)102)93-70(109)52(17-18-120-8)89-78(117)61(36-122-33-44)96-68(107)40(5)81/h9-16,21-23,28-29,38-42,52-62,66,84-85,100-101H,17-20,24-27,30-37,81H2,1-8H3,(H2,82,102)(H2,83,106)(H,86,108)(H,87,116)(H,88,103)(H,89,117)(H,90,115)(H,91,111)(H,92,113)(H,93,109)(H,94,112)(H,95,118)(H,96,107)(H,97,110)(H,98,119)(H,99,114)(H,104,105)/t40-,41-,42+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-/m0/s1
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| InChIKey |
LIZZMLHRMQLYCK-YRXXNKGASA-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