General Information of the Compound
| Compound ID |
CP0546862
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2R,3R)-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-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C46H76N12O10
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| Molecular Weight |
957.188
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| Canonical SMILES |
CC[C@@H](C)[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/C46H76N12O10/c1-8-27(4)37(43(65)52-28(5)38(60)55-33(45(67)68)19-14-22-50-46(48)49)57-39(61)29(6)51-40(62)34(24-26(2)3)56-42(64)36-20-15-23-58(36)44(66)32(18-12-13-21-47)54-41(63)35(53-30(7)59)25-31-16-10-9-11-17-31/h9-11,16-17,26-29,32-37H,8,12-15,18-25,47H2,1-7H3,(H,51,62)(H,52,65)(H,53,59)(H,54,63)(H,55,60)(H,56,64)(H,57,61)(H,67,68)(H4,48,49,50)/t27-,28+,29+,32+,33+,34+,35+,36+,37-/m1/s1
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| InChIKey |
BVKCIDZQKLTNIQ-KCMJHYQFSA-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