compound 3m [PMID: 32603117]   Click here for help

GtoPdb Ligand ID: 11099

Compound class: Synthetic organic
Comment: Compound 3m is reported as a PDE1 inhibitor [1]. It is proposed for potential to treat idiopathic pulmonary fibrosis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 64.74
Molecular weight 453.17
XLogP 7.27
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)Cn1c(N[C@@H](c2ccc(cc2)Cl)C)nc2c(c1=O)cnn2C(C)(C)C
Isomeric SMILES Fc1ccc(cc1)Cn1c(N[C@@H](c2ccc(cc2)Cl)C)nc2c(c1=O)cnn2C(C)(C)C
InChI InChI=1S/C24H25ClFN5O/c1-15(17-7-9-18(25)10-8-17)28-23-29-21-20(13-27-31(21)24(2,3)4)22(32)30(23)14-16-5-11-19(26)12-6-16/h5-13,15H,14H2,1-4H3,(H,28,29)/t15-/m1/s1
InChI Key BOOYHBPHFVNWNH-OAHLLOKOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(R)-1-(tert-Butyl)-6-((1-(4-chlorophenyl)ethyl)amino)-5-(4-fluorobenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Database Links Click here for help
GtoPdb PubChem SID 434122160
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