General Information of the Compound
| Compound ID |
CP0958496
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| Compound Name |
2-[(9R,12S,18S,21S,24S,27S,33S,36R,39S,45S,48R)-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-48-[[(2S)-2-aminopropanoyl]amino]-24-(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-methyl-4,11,17,20,23,26,29,32,35,38,44,47,53,56-tetradecaoxo-7,50,59-trithia-1,3,10,16,19,22,25,28,31,34,37,43,46,54-tetradecazapentacyclo[34.19.5.13,54.012,16.039,43]henhexacontan-33-yl]acetic acid
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| Structure |
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| Formula |
C75H106N20O21S3
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| Molecular Weight |
1719.993
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| Canonical SMILES |
C[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
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| InChI |
InChI=1S/C75H106N20O21S3/c1-40(77)64(105)88-54-35-118-26-20-60(100)92-37-91-38-93(39-92)61(101)21-27-119-36-55(90-72(113)56-13-8-23-94(56)74(115)48(84-70(54)111)12-6-7-22-76)71(112)85-50(30-62(102)103)66(107)80-32-58(98)83-49(28-43-15-17-45(97)18-16-43)67(108)87-52(33-96)68(109)82-42(3)65(106)86-51(29-44-31-79-47-11-5-4-10-46(44)47)75(116)95-24-9-14-57(95)73(114)89-53(34-117-25-19-59(91)99)69(110)81-41(2)63(78)104/h4-5,10-11,15-18,31,40-42,48-57,79,96-97H,6-9,12-14,19-30,32-39,76-77H2,1-3H3,(H2,78,104)(H,80,107)(H,81,110)(H,82,109)(H,83,98)(H,84,111)(H,85,112)(H,86,106)(H,87,108)(H,88,105)(H,89,114)(H,90,113)(H,102,103)/t40-,41-,42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
GLCYYPGLWQMRAV-GDUNTXNNSA-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