General Information of the Compound
| Compound ID |
CP0962332
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| Compound Name |
(S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)azetidine-2-carboxamido)-3-phenylpropanoic acid
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| Formula |
C50H78N14O11
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| Molecular Weight |
1051.261
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C50H78N14O11/c1-6-7-15-32(51)47(72)63-20-12-17-38(63)45(70)59-34(22-28(2)3)42(67)58-35(24-31-25-54-27-56-31)43(68)61-37(26-65)44(69)57-33(16-11-19-55-50(52)53)41(66)62-40(29(4)5)48(73)64-21-18-39(64)46(71)60-36(49(74)75)23-30-13-9-8-10-14-30/h8-10,13-14,25,27-29,32-40,65H,6-7,11-12,15-24,26,51H2,1-5H3,(H,54,56)(H,57,69)(H,58,67)(H,59,70)(H,60,71)(H,61,68)(H,62,66)(H,74,75)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
VKJNTHYUZPHISE-LCQMPJFHSA-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