General Information of the Compound
| Compound ID |
CP0943788
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| Compound Name |
(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-6-((S)-1-((2S,5S,8S,11S,14S,17S)-33-amino-5-(3-amino-3-oxopropyl)-17-(4-aminobutyl)-14-benzyl-2,8,11-tris(3-guanidinopropyl)-4,7,10,13,16,19-hexaoxo-22,25,28,31-tetraoxa-3,6,9,12,15,18-hexaazatritriacontane)pyrrolidine-2-carboxamido)-18-(4-aminobutyl)-12-(hydroxymethyl)-1-imino-9-isobutyl-8-methyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid
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| Formula |
C108H180BrN35O25
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| Molecular Weight |
2448.752
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C108H180BrN35O25/c1-7-8-24-74(96(157)141-108(4,5)103(165)140-80(102(163)164)59-67-33-35-68(109)36-34-67)134-97(158)82-31-20-47-143(82)87(148)62-127-88(149)70(25-12-14-40-110)130-94(155)79(60-69-61-122-64-128-69)138-95(156)81(63-145)139-99(160)84(57-65(2)3)142(6)100(161)76(29-18-45-125-106(118)119)136-98(159)83-32-21-48-144(83)101(162)77(30-19-46-126-107(120)121)135-92(153)75(37-38-85(113)146)133-91(152)72(27-16-43-123-104(114)115)131-90(151)73(28-17-44-124-105(116)117)132-93(154)78(58-66-22-10-9-11-23-66)137-89(150)71(26-13-15-41-111)129-86(147)39-49-166-51-53-168-55-56-169-54-52-167-50-42-112/h9-11,22-23,33-36,61,64-65,70-84,145H,7-8,12-21,24-32,37-60,62-63,110-112H2,1-6H3,(H2,113,146)(H,122,128)(H,127,149)(H,129,147)(H,130,155)(H,131,151)(H,132,154)(H,133,152)(H,134,158)(H,135,153)(H,136,159)(H,137,150)(H,138,156)(H,139,160)(H,140,165)(H,141,157)(H,163,164)(H4,114,115,123)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
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| InChIKey |
WBQQGLAPQACGOI-GFNOEGPYSA-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