General Information of the Compound
| Compound ID |
CP0488240
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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]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C39H64N12O10
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| Molecular Weight |
861.015
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| Canonical SMILES |
C[C@@H](O)[C@H](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](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/C39H64N12O10/c1-21(31(53)46-23(3)33(55)49-28(38(60)61)15-10-18-44-39(42)43)45-32(54)22(2)47-36(58)30(24(4)52)50-35(57)29-16-11-19-51(29)37(59)27(14-8-9-17-40)48-34(56)26(41)20-25-12-6-5-7-13-25/h5-7,12-13,21-24,26-30,52H,8-11,14-20,40-41H2,1-4H3,(H,45,54)(H,46,53)(H,47,58)(H,48,56)(H,49,55)(H,50,57)(H,60,61)(H4,42,43,44)/t21-,22-,23+,24+,26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
CIKIAULSMKDPQZ-JRPWWCNASA-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