nerandomilast   Click here for help

GtoPdb Ligand ID: 12518

Synonyms: BI 1015550 | BI-1015550 | BI1015550
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BI-1015550 is a PDE4B inhibitor [1]. It is an orally bioavailable compound, and clinical lead for the treatment of idiopathic pulmonary fibrosis. Its chemical structure matches the INN nerandomilast from proposed INN list 129 (August 2023).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 121.22
Molecular weight 448.97
XLogP -0.93
No. Lipinski's rules broken 0
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Canonical SMILES C1CC(C1)(CO)NC2=C3C(=NC(=N2)N4CCC(CC4)C5=NC=C(C=N5)Cl)CC[S@]3=O
Isomeric SMILES OCC1(CCC1)NC2=NC(=NC3=C2[S@](=O)CC3)N4CCC(CC4)C5=NC=C(Cl)C=N5
InChI InChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)/t30-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BI 1015550 | BI-1015550 | BI1015550
Database Links Click here for help
CAS Registry No. 1423719-30-5 (source: PubChem)
GtoPdb PubChem SID 479821308
PubChem CID 166177189
Search Google for chemical match using the InChIKey UHYCLWAANUGUMN-SSEXGKCCSA-N
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UniChem Compound Search for chemical match using the InChIKey UHYCLWAANUGUMN-SSEXGKCCSA-N
UniChem Connectivity Search for chemical match using the InChIKey UHYCLWAANUGUMN-SSEXGKCCSA-N