General Information of the Compound
| Compound ID |
CP0559487
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C41H68N12O9
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| Molecular Weight |
873.07
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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)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/C41H68N12O9/c1-23(2)21-31(37(58)49-25(4)34(55)47-24(3)33(54)48-26(5)35(56)51-30(40(61)62)16-11-19-46-41(44)45)52-38(59)32-17-12-20-53(32)39(60)29(15-9-10-18-42)50-36(57)28(43)22-27-13-7-6-8-14-27/h6-8,13-14,23-26,28-32H,9-12,15-22,42-43H2,1-5H3,(H,47,55)(H,48,54)(H,49,58)(H,50,57)(H,51,56)(H,52,59)(H,61,62)(H4,44,45,46)/t24-,25-,26-,28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
KTXAEFBBMKNZQD-FGTNARQOSA-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