General Information of the Compound
| Compound ID |
CP0559490
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| Compound Name |
(2S)-2-[[(2S)-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]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C45H74N12O10
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| Molecular Weight |
943.161
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| Canonical SMILES |
CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)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](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C45H74N12O10/c1-7-15-31(39(61)50-28(5)38(60)55-33(44(66)67)19-13-22-49-45(47)48)53-37(59)27(4)51-40(62)34(24-26(2)3)56-42(64)36-20-14-23-57(36)43(65)32(18-11-12-21-46)54-41(63)35(52-29(6)58)25-30-16-9-8-10-17-30/h8-10,16-17,26-28,31-36H,7,11-15,18-25,46H2,1-6H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,63)(H,55,60)(H,56,64)(H,66,67)(H4,47,48,49)/t27-,28-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
YWNMAFCGUIGVDU-HZMLVDQPSA-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