General Information of the Compound
| Compound ID |
CP0969947
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(3S,6S,12S,18R,33R,36S)-33-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-3,12-bis(3-guanidinopropyl)-6-[(1S)-1-methylpropyl]-2,5,8,11,14,17,22,29,35-nonaoxo-20,31-dithia-1,4,7,10,13,16,23,28,34-nonazabicyclo[34.3.0]nonatriacontan-18-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C109H164N34O27S2
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| Molecular Weight |
2446.856
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C109H164N34O27S2/c1-7-57(3)88-102(166)131-69(28-18-40-123-109(117)118)104(168)141-41-20-30-78(141)101(165)138-76(94(158)127-51-82(148)130-68(27-17-39-122-108(115)116)95(159)132-70(90(112)154)44-61-22-10-9-11-23-61)54-172-56-85(151)120-37-15-14-36-119-84(150)55-171-53-75(93(157)126-50-81(147)129-67(26-16-38-121-107(113)114)92(156)125-52-83(149)139-88)137-96(160)71(45-62-32-34-64(145)35-33-62)134-97(161)72(46-63-49-124-66-25-13-12-24-65(63)66)133-91(155)59(5)128-99(163)77-29-19-42-142(77)105(169)74(47-80(110)146)136-103(167)89(58(4)8-2)140-98(162)73(48-86(152)153)135-100(164)79-31-21-43-143(79)106(170)87(111)60(6)144/h9-13,22-25,32-35,49,57-60,67-79,87-89,124,144-145H,7-8,14-21,26-31,36-48,50-56,111H2,1-6H3,(H2,110,146)(H2,112,154)(H,119,150)(H,120,151)(H,125,156)(H,126,157)(H,127,158)(H,128,163)(H,129,147)(H,130,148)(H,131,166)(H,132,159)(H,133,155)(H,134,161)(H,135,164)(H,136,167)(H,137,160)(H,138,165)(H,139,149)(H,140,162)(H,152,153)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t57-,58-,59-,60+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,87-,88-,89-/m0/s1
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| InChIKey |
LGOZKVMRHVGFOD-OPWYQZFPSA-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