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Name | CHEMBL2031837 |
---|---|
Molecular formula | C40H44FN7O2 |
IUPAC name | N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[2-(4-fluorophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]benzamide |
Molecular weight | 673.837 |
Hydrogen bond acceptor | 6 |
Hydrogen bond donor | 4 |
XlogP | 5.2 |
Synonyms | 4-[[2-(4-fluorophenyl)ethyl-(2-pyridylmethyl)amino]methyl]-N-[(1S)-4-guanidino-1-[[(1S)-1-(1-naphthyl)ethyl]carbamoyl]butyl]benzamide |
Inchi Key | CCIXUQAEAWQXGP-AIJWEMPKSA-N |
Inchi ID | InChI=1S/C40H44FN7O2/c1-28(35-12-6-9-31-8-2-3-11-36(31)35)46-39(50)37(13-7-24-45-40(42)43)47-38(49)32-18-14-30(15-19-32)26-48(27-34-10-4-5-23-44-34)25-22-29-16-20-33(41)21-17-29/h2-6,8-12,14-21,23,28,37H,7,13,22,24-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37-/m0/s1 |
PubChem CID | 70685913 |
ChEMBL | CHEMBL2031837 |
IUPHAR | N/A |
BindingDB | N/A |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
38617 | C-X-C chemokine receptor type 4 | P61073 | CXCR4 | Homo sapiens (Human) | 352 |
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