General Information of the Compound
| Compound ID |
CP0571022
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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]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]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](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)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(53-39(60)34-18-12-21-54(34)40(61)30(15-8-9-19-44)51-37(58)29(45)24-28-13-6-5-7-14-28)41(62)55-22-11-17-33(55)38(59)50-26(3)35(56)49-27(4)36(57)52-31(42(63)64)16-10-20-48-43(46)47/h5-7,13-14,25-27,29-34H,8-12,15-24,44-45H2,1-4H3,(H,49,56)(H,50,59)(H,51,58)(H,52,57)(H,53,60)(H,63,64)(H4,46,47,48)/t26-,27+,29-,30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
RAJPZLMTMOJRNE-AMIMNYOESA-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