General Information of the Compound
| Compound ID |
CP0494943
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C44H74N12O9
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| Molecular Weight |
915.151
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C44H74N12O9/c1-25(2)22-33(40(61)51-27(5)36(57)53-32(43(64)65)17-12-20-49-44(47)48)54-41(62)35-18-13-21-56(35)42(63)34(23-26(3)4)55-37(58)28(6)50-39(60)31(16-10-11-19-45)52-38(59)30(46)24-29-14-8-7-9-15-29/h7-9,14-15,25-28,30-35H,10-13,16-24,45-46H2,1-6H3,(H,50,60)(H,51,61)(H,52,59)(H,53,57)(H,54,62)(H,55,58)(H,64,65)(H4,47,48,49)/t27-,28+,30+,31+,32+,33+,34+,35+/m1/s1
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| InChIKey |
OJODUMIIQGIOJD-CSLZCNNUSA-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
Protein ID: PT01792, C3a anaphylatoxin chemotactic receptor
Protein ID: PT02772, C5a anaphylatoxin chemotactic receptor 1