General Information of the Compound
| Compound ID |
CP0527819
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| Compound Name |
(2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide
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| Structure |
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| Formula |
C43H68N12O9
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| Molecular Weight |
897.092
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
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| InChI |
InChI=1S/C43H68N12O9/c1-24(2)22-32-39(61)50-26(4)36(58)48-25(3)35(57)49-27(5)37(59)52-30(17-12-20-47-43(44)45)38(60)46-19-11-10-16-31(42(64)55-21-13-18-34(55)41(63)54-32)53-40(62)33(51-28(6)56)23-29-14-8-7-9-15-29/h7-9,14-15,24-27,30-34H,10-13,16-23H2,1-6H3,(H,46,60)(H,48,58)(H,49,57)(H,50,61)(H,51,56)(H,52,59)(H,53,62)(H,54,63)(H4,44,45,47)/t25-,26-,27+,30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
YLMCIBULSZMTLV-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