General Information of the Compound
| Compound ID |
CP0559488
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C49H74N12O10
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| Molecular Weight |
991.205
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](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/C49H74N12O10/c1-29(2)26-37(60-46(68)40-22-15-25-61(40)47(69)35(20-12-13-23-50)57-45(67)38(56-32(5)62)27-33-16-8-6-9-17-33)43(65)54-31(4)42(64)59-39(28-34-18-10-7-11-19-34)44(66)55-30(3)41(63)58-36(48(70)71)21-14-24-53-49(51)52/h6-11,16-19,29-31,35-40H,12-15,20-28,50H2,1-5H3,(H,54,65)(H,55,66)(H,56,62)(H,57,67)(H,58,63)(H,59,64)(H,60,68)(H,70,71)(H4,51,52,53)/t30-,31+,35+,36+,37+,38+,39+,40+/m1/s1
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| InChIKey |
YJRJFQXQDZRLDE-POPBBVCPSA-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