MOL-4239


Synonyms	MOL4239 Mol-4239 Mol4239 WP-1220 WP1220
Status
Molecule Category	UNKNOWN
UNII	PTN9LJL6PY


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

Structure


InChI Key	IVAUEQVCSQZMGV-QIUCFAMLSA-N
Smiles	C[C@H](NC(=O)/C(C#N)=C/C=C/c1cccc(Br)n1)c1ccccc1
InChI	InChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H16BrN3O
Molecular Weight	382.26
AlogP	4.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	65.78
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL4594434
FDA SRS	PTN9LJL6PY
PubChem	44554865
SureChEMBL	SCHEMBL862248

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).