milrebrutinib   Click here for help

GtoPdb Ligand ID: 12371

Synonyms: AS-1763 | AS1763 | inhibitor 13f [PMID: 34529443]
Compound class: Synthetic organic
Comment: We mapped the chemical structure for the INN milrebrutinib to the research code AS-1763 via PubChem. AS-1763 is a noncovalent, selective Bruton's tyrosine kinase (BTK) inhibitor [1]. It inhibits wild-type BTK and BTKC481S. BTK is an established drug target for the treatment of B cell malignances.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 121.77
Molecular weight 578.24
XLogP 4.86
No. Lipinski's rules broken 0
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Canonical SMILES OCc1c(cccc1n1ccc2c(c1=O)c(F)cc(c2)C1CC1)c1nc(N)nc2c1cc([nH]2)C1=CCN(CC1)C1COC1
Isomeric SMILES C1CC1c1cc(c2c(c1)ccn(c2=O)c1cccc(c1CO)c1c2cc([nH]c2nc(n1)N)C1=CCN(CC1)C1COC1)F
InChI InChI=1S/C33H31FN6O3/c34-26-13-21(18-4-5-18)12-20-8-11-40(32(42)29(20)26)28-3-1-2-23(25(28)15-41)30-24-14-27(36-31(24)38-33(35)37-30)19-6-9-39(10-7-19)22-16-43-17-22/h1-3,6,8,11-14,18,22,41H,4-5,7,9-10,15-17H2,(H3,35,36,37,38)
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
12442 milrebrutinib
Synonyms Click here for help
AS-1763 | AS1763 | inhibitor 13f [PMID: 34529443]
Database Links Click here for help
CAS Registry No. 2227211-00-7 (source: WHO INN record)
GtoPdb PubChem SID 479821162
PubChem CID 134558471
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