General Information of the Compound
| Compound ID |
CP0944310
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| Compound Name |
3-[(1R,7S,10S,19S,22S,25S,28R,40R,43S,46S,49S,55S,58S,61S)-28-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-40-[[(2S)-2-aminopropanoyl]amino]-10-benzyl-43-(3-carbamimidamidopropyl)-49-(hydroxymethyl)-22,61-bis[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-2,8,11,14,20,23,26,41,44,47,50,56,59,62-tetradecaoxo-46-propan-2-yl-30,38,65-trithia-3,9,12,15,21,24,27,42,45,48,51,57,60,63-tetradecazahexacyclo[32.29.3.132,36.03,7.015,19.051,55]heptahexaconta-32,34,36(67)-trien-58-yl]propanoic acid
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| Structure |
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| Formula |
C98H128N22O22S3
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| Molecular Weight |
2062.435
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSC3
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| InChI |
InChI=1S/C98H128N22O22S3/c1-52(2)81-95(140)113-72(45-121)96(141)119-34-12-20-77(119)93(138)108-67(30-31-80(125)126)85(130)109-69(40-56-22-26-62(122)27-23-56)88(133)116-75-51-145-48-60-37-58(36-59(38-60)47-144-50-74(114-83(128)53(3)99)91(136)107-66(86(131)117-81)18-10-32-103-98(101)102)46-143-49-73(90(135)106-54(4)82(100)127)115-89(134)71(42-61-43-104-65-17-9-8-16-64(61)65)110-87(132)70(41-57-24-28-63(123)29-25-57)112-92(137)76-19-11-33-118(76)79(124)44-105-84(129)68(39-55-14-6-5-7-15-55)111-94(139)78-21-13-35-120(78)97(75)142/h5-9,14-17,22-29,36-38,43,52-54,66-78,81,104,121-123H,10-13,18-21,30-35,39-42,44-51,99H2,1-4H3,(H2,100,127)(H,105,129)(H,106,135)(H,107,136)(H,108,138)(H,109,130)(H,110,132)(H,111,139)(H,112,137)(H,113,140)(H,114,128)(H,115,134)(H,116,133)(H,117,131)(H,125,126)(H4,101,102,103)/t53-,54-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,81-/m0/s1
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| InChIKey |
SLDNAZXWYBZLQX-MWGJRYDUSA-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