General Information of the Compound
| Compound ID |
CP0575301
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2R)-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]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H74N12O10
|
||||||||||||||||||
| Molecular Weight |
943.161
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](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](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H74N12O10/c1-25(2)23-33(39(61)50-28(6)38(60)56-36(26(3)4)42(64)51-27(5)37(59)54-32(44(66)67)18-13-21-49-45(47)48)55-41(63)35-19-14-22-57(35)43(65)31(17-11-12-20-46)53-40(62)34(52-29(7)58)24-30-15-9-8-10-16-30/h8-10,15-16,25-28,31-36H,11-14,17-24,46H2,1-7H3,(H,50,61)(H,51,64)(H,52,58)(H,53,62)(H,54,59)(H,55,63)(H,56,60)(H,66,67)(H4,47,48,49)/t27-,28+,31+,32+,33+,34+,35+,36+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SSKZFTPQIDXAEU-MGFKLGSVSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01792, C3a anaphylatoxin chemotactic receptor
Protein ID: PT02772, C5a anaphylatoxin chemotactic receptor 1