General Information of the Compound
| Compound ID |
CP0567850
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C42H70N14O10
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| Molecular Weight |
931.11
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](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/C42H70N14O10/c1-22(2)20-30(36(61)50-23(3)33(58)53-29(40(65)66)15-10-18-49-42(46)47)54-34(59)24(4)51-38(63)32(25(5)57)55-37(62)31-16-11-19-56(31)39(64)28(14-9-17-48-41(44)45)52-35(60)27(43)21-26-12-7-6-8-13-26/h6-8,12-13,22-25,27-32,57H,9-11,14-21,43H2,1-5H3,(H,50,61)(H,51,63)(H,52,60)(H,53,58)(H,54,59)(H,55,62)(H,65,66)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25-,27+,28+,29+,30+,31+,32+/m1/s1
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| InChIKey |
KOUJJFLKINMWCU-RGLNHWONSA-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