General Information of the Compound
| Compound ID |
CP0494936
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-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]butanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C44H72N12O10
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| Molecular Weight |
929.134
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| Canonical SMILES |
CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)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](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C44H72N12O10/c1-7-30(38(60)49-27(5)37(59)54-32(43(65)66)18-13-21-48-44(46)47)52-36(58)26(4)50-39(61)33(23-25(2)3)55-41(63)35-19-14-22-56(35)42(64)31(17-11-12-20-45)53-40(62)34(51-28(6)57)24-29-15-9-8-10-16-29/h8-10,15-16,25-27,30-35H,7,11-14,17-24,45H2,1-6H3,(H,49,60)(H,50,61)(H,51,57)(H,52,58)(H,53,62)(H,54,59)(H,55,63)(H,65,66)(H4,46,47,48)/t26-,27+,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
XDOOBNYHWWUCRX-ZNLDZGKTSA-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
Protein ID: PT07292, C5a anaphylatoxin chemotactic receptor 1