General Information of the Compound
| Compound ID |
CP0567199
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C44H72N12O11
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| Molecular Weight |
945.133
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C44H72N12O11/c1-24(2)22-32(38(61)49-26(4)37(60)55-35(27(5)57)41(64)50-25(3)36(59)53-31(43(66)67)17-12-20-48-44(46)47)54-40(63)34-18-13-21-56(34)42(65)30(16-10-11-19-45)52-39(62)33(51-28(6)58)23-29-14-8-7-9-15-29/h7-9,14-15,24-27,30-35,57H,10-13,16-23,45H2,1-6H3,(H,49,61)(H,50,64)(H,51,58)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,66,67)(H4,46,47,48)/t25-,26+,27-,30+,31+,32+,33+,34+,35+/m1/s1
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| InChIKey |
WQJVKTYKBZEWOM-OSHDFYASSA-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