9AJ

2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one

Find entries where: 9AJ

is present as a standalone ligand in 3 entries

Find related ligands:

Chemical Component Summary
Name	2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one
Identifiers	10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2~{S})-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]pyridin-2-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),7-dien-9-one
Formula	C₃₇ H₄₄ N₈ O₄
Molecular Weight	664.796
Type	NON-POLYMER
Isomeric SMILES	C[C@H]1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8
InChI	InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
InChIKey	WNEODWDFDXWOLU-QHCPKHFHSA-N

Chemical Details
Formal Charge	0
Atom Count	93
Chiral Atom Count	1
Bond Count	100
Aromatic Bond Count	17

Drug Info: DrugBank

DrugBank ID	DB14785 ?
Name	Fenebrutinib
Groups	investigational
Description	Fenebrutinib is under investigation in clinical trial NCT03174041 (A Drug-Drug Interaction Study Between GDC-0853 and Midazolam, Itraconazole, Rosuvastatin, and Simvastatin).
Synonyms	Fenebrutinib
Categories	Pyridines
CAS number	1434048-34-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase BTK	MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRG...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682