General Information of the Compound
| Compound ID |
CP0494930
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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]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C43H70N12O10
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| Molecular Weight |
915.107
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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](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/C43H70N12O10/c1-24(2)22-32(38(60)50-26(4)36(58)48-25(3)35(57)49-27(5)37(59)53-31(42(64)65)17-12-20-47-43(45)46)54-40(62)34-18-13-21-55(34)41(63)30(16-10-11-19-44)52-39(61)33(51-28(6)56)23-29-14-8-7-9-15-29/h7-9,14-15,24-27,30-34H,10-13,16-23,44H2,1-6H3,(H,48,58)(H,49,57)(H,50,60)(H,51,56)(H,52,61)(H,53,59)(H,54,62)(H,64,65)(H4,45,46,47)/t25-,26-,27+,30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
QDSKFYCCEHFZAH-XVSJJFNZSA-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
Protein ID: PT07292, C5a anaphylatoxin chemotactic receptor 1