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
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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
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphodiesterase 1C Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 2.9x10-9 M) [1]
Description: Biochemical inhibition of recombinant PDE1C catalytic domain (aa147–531).
phosphodiesterase 5A Hs Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.7x10-7 M) [1]
Description: Biochemical inhibition of recombinant PDE5A1 catalytic domain (aa535–860).
phosphodiesterase 4D Hs Inhibitor Inhibition 6.2 pIC50 - 1
pIC50 6.2 (IC50 6.99x10-7 M) [1]
Description: Biochemical inhibition of recombinant PDE4D2 catalytic domain (aa86–413).