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Name | CHEMBL197529 |
---|---|
Molecular formula | C38H47Br2N9O5 |
IUPAC name | N-[(2S)-1-[[(2R)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide |
Molecular weight | 869.66 |
Hydrogen bond acceptor | 8 |
Hydrogen bond donor | 5 |
XlogP | 3.1 |
Synonyms | BDBM50173468 SCHEMBL3960085 4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidine-1-carboxylic acid [(S)-1-[(R)-5-amino-1-(4-pyridin-4-yl-piperazine-1-carbonyl)-pentylcarbamoyl]-2-(3,5-dibromo-4-hydroxy-phenyl)-ethyl]-amide |
Inchi Key | ITIXDWVDFFXNEG-SAIUNTKASA-N |
Inchi ID | InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1 |
PubChem CID | 44403861 |
ChEMBL | CHEMBL197529 |
IUPHAR | N/A |
BindingDB | 50173468 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
141376 | Calcitonin gene-related peptide type 1 receptor | Q16602 | CALCRL | Homo sapiens (Human) | 461 |
141377 | Calcitonin gene-related peptide type 1 receptor | Q63118 | Calcrl | Rattus norvegicus (Rat) | 464 |
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