General Information of the Compound
| Compound ID |
CP0959465
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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-((16S,19S,22S,25S,28S,31S)-28-(3-amino-3-oxopropyl)-16-(4-aminobutyl)-19-benzyl-22,25,31-tris(3-guanidinopropyl)-14,17,20,23,26,29-hexaoxo-2,5,8,11-tetraoxa-15,18,21,24,27,30-hexaazadotriacontane)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 |
C107H177BrN34O25
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| Molecular Weight |
2419.71
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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)CCOCCOCCOCCOC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C107H177BrN34O25/c1-8-9-25-73(95(155)139-107(4,5)102(163)138-79(101(161)162)58-66-34-36-67(108)37-35-66)132-96(156)81-32-21-47-141(81)86(146)61-125-87(147)69(26-13-15-41-109)128-93(153)78(59-68-60-120-63-126-68)136-94(154)80(62-143)137-98(158)83(56-64(2)3)140(6)99(159)75(30-19-45-123-105(116)117)134-97(157)82-33-22-48-142(82)100(160)76(31-20-46-124-106(118)119)133-91(151)74(38-39-84(111)144)131-90(150)71(28-17-43-121-103(112)113)129-89(149)72(29-18-44-122-104(114)115)130-92(152)77(57-65-23-11-10-12-24-65)135-88(148)70(27-14-16-42-110)127-85(145)40-49-165-52-53-167-55-54-166-51-50-164-7/h10-12,23-24,34-37,60,63-64,69-83,143H,8-9,13-22,25-33,38-59,61-62,109-110H2,1-7H3,(H2,111,144)(H,120,126)(H,125,147)(H,127,145)(H,128,153)(H,129,149)(H,130,152)(H,131,150)(H,132,156)(H,133,151)(H,134,157)(H,135,148)(H,136,154)(H,137,158)(H,138,163)(H,139,155)(H,161,162)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)(H4,118,119,124)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
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| InChIKey |
PHXIMLQVUKNAAN-YTOKKCDHSA-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