General Information of the Compound
| Compound ID |
CP0532477
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C46H76N12O9
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| Molecular Weight |
941.189
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)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](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C46H76N12O9/c1-27(2)24-34(40(61)52-29(5)38(59)54-33(45(66)67)17-11-21-51-46(49)50)55-41(62)36-18-13-23-58(36)44(65)35(25-28(3)4)56-42(63)37-19-12-22-57(37)43(64)32(16-9-10-20-47)53-39(60)31(48)26-30-14-7-6-8-15-30/h6-8,14-15,27-29,31-37H,9-13,16-26,47-48H2,1-5H3,(H,52,61)(H,53,60)(H,54,59)(H,55,62)(H,56,63)(H,66,67)(H4,49,50,51)/t29-,31+,32+,33+,34+,35+,36+,37+/m1/s1
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| InChIKey |
VBGVAVOPKRZUPY-CFFNIIHUSA-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