Ligritinib
6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
Molecular Identity
Ligritinib
6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID: 170545987
2D Structure
Properties
C33H32N6O
Molecular Formula
528.60
Molecular Weight
g/mol
528.2638
Exact Mass
Da
5
XLogP
Above Lipinski threshold
79.8
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
864
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(N=CC=C1)C2=CN=C(C=C2)C3=C4C=C(C=NC4=NN3)C5=CC6=C(CCC(CC6)N7C8CC7COC8)C=C5Isomeric SMILES
SMILES: CC1=C(N=CC=C1)C2=CN=C(C=C2)C3=C4C=C(C=NC4=NN3)C5=CC6=C(CC[C@@H](CC6)N7C8CC7COC8)C=C5Synonyms(14)
CHEMBL6170680LigritinibAB801AB-801orb3135210SCHEMBL26970553SCHEMBL30733662GTPL140723024588-48-2BDBM50666037example 26 [WO2024006726]compound 37 [PMID: 40407274]T2108196-[(7S)-3-[3-[5-(3-methylpyridin-2-yl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ligritinib
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