General Information of the Compound
| Compound ID |
CP0959344
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| Compound Name |
(3S)-4-[[(2S)-1-[2-[[(1R,7S,10S,13S,16S,22S,28R,40R,46S,49S,58S,61S,64S)-13-(2-amino-2-oxoethyl)-28-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-61-benzyl-16-(3-carbamimidamidopropyl)-49,64-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,23,26,41,47,50,53,59,62,65-tetradecaoxo-10-propan-2-yl-30,38,68-trithia-3,9,12,15,18,24,27,42,48,51,54,60,63,66-tetradecazaheptacyclo[32.32.3.132,36.03,7.018,22.042,46.054,58]heptaconta-32,34,36(70)-trien-40-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C114H152N30O24S3
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| Molecular Weight |
2422.857
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](C)N)C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C114H152N30O24S3/c1-59(2)93-109(164)135-79(45-89(116)145)101(156)129-74(26-14-32-121-114(118)119)110(165)141-34-16-27-84(141)104(159)124-50-90(146)128-81(103(158)127-62(6)95(117)150)55-169-52-64-38-65-40-66(39-64)54-171-57-83(137-107(162)87-30-19-37-144(87)113(168)94(60(3)4)139-102(157)80(46-92(148)149)132-100(155)78(130-96(151)61(5)115)44-69-49-120-58-126-69)112(167)142-35-17-29-86(142)106(161)134-76(42-67-47-122-72-24-12-10-22-70(67)72)97(152)125-51-91(147)140-33-15-28-85(140)105(160)133-75(41-63-20-8-7-9-21-63)98(153)131-77(43-68-48-123-73-25-13-11-23-71(68)73)99(154)136-82(56-170-53-65)111(166)143-36-18-31-88(143)108(163)138-93/h7-13,20-25,38-40,47-49,58-62,74-88,93-94,122-123H,14-19,26-37,41-46,50-57,115H2,1-6H3,(H2,116,145)(H2,117,150)(H,120,126)(H,124,159)(H,125,152)(H,127,158)(H,128,146)(H,129,156)(H,130,151)(H,131,153)(H,132,155)(H,133,160)(H,134,161)(H,135,164)(H,136,154)(H,137,162)(H,138,163)(H,139,157)(H,148,149)(H4,118,119,121)/t61-,62-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87?,88-,93-,94-/m0/s1
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| InChIKey |
SFQZXAOPWWKVLL-BJEKBVEWSA-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