General Information of the Compound
| Compound ID |
CP0494942
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C42H70N12O10
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| Molecular Weight |
903.096
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[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/C42H70N12O10/c1-23(2)21-31(37(59)48-24(3)34(56)51-30(41(63)64)16-11-19-47-42(45)46)52-35(57)25(4)49-39(61)33(26(5)55)53-38(60)32-17-12-20-54(32)40(62)29(15-9-10-18-43)50-36(58)28(44)22-27-13-7-6-8-14-27/h6-8,13-14,23-26,28-33,55H,9-12,15-22,43-44H2,1-5H3,(H,48,59)(H,49,61)(H,50,58)(H,51,56)(H,52,57)(H,53,60)(H,63,64)(H4,45,46,47)/t24-,25+,26-,28+,29+,30+,31+,32+,33+/m1/s1
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| InChIKey |
FRROZNKYJOKDQA-JRHISNECSA-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