REVAMILAST


Synonyms	Revamilast
Status
Molecule Category	UNKNOWN
UNII	30LE65637T


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	IXQHNBONEVULTL-UHFFFAOYSA-N
Smiles	O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2oc3ccncc3c12
InChI	InChI=1S/C18H9Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-7,18H,(H,24,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H9Cl2F2N3O4
Molecular Weight	440.19
AlogP	4.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	91.3
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method	Homo sapiens	2.7 nM
Inhibition of PDE4 (unknown origin)	Homo sapiens	3.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL4297527
DrugBank	DB11838
FDA SRS	30LE65637T
Guide to Pharmacology	9865
PubChem	11546664
SureChEMBL	SCHEMBL19205850

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).