General Information of the Compound
| Compound ID |
CP0559485
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C43H70N12O9
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| Molecular Weight |
899.108
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=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/C43H70N12O9/c1-25(2)23-32(37(58)49-26(3)35(56)52-31(42(63)64)16-10-20-48-43(46)47)53-39(60)34-18-11-21-54(34)40(61)27(4)50-38(59)33-17-12-22-55(33)41(62)30(15-8-9-19-44)51-36(57)29(45)24-28-13-6-5-7-14-28/h5-7,13-14,25-27,29-34H,8-12,15-24,44-45H2,1-4H3,(H,49,58)(H,50,59)(H,51,57)(H,52,56)(H,53,60)(H,63,64)(H4,46,47,48)/t26-,27+,29+,30+,31+,32+,33+,34+/m1/s1
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| InChIKey |
KJFOTYIPKDCXHV-NKYAFPQCSA-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