INTOPLICINE


Synonyms	Intoplicine RP 60475 RP-60475 FREE BASE
Status
Molecule Category	UNKNOWN
UNII	FB2CIN6HMI
EPA CompTox	DTXSID80155022


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

Structure


InChI Key	QROONAIPJKQFMC-UHFFFAOYSA-N
Smiles	Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3cc(O)ccc3c12
InChI	InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24N4O
Molecular Weight	348.45
AlogP	4.25
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	64.18
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Antiproliferative activity against human DU145 prostate cell line	Homo sapiens	560.0 nM
Antiproliferative activity against human HT-29 colon cell line	Homo sapiens	890.0 nM
Antiproliferative activity against human SKOV-3 ovarian cell line	Homo sapiens	450.0 nM

Cross References

Resources	Reference
ChEBI	135474
ChEMBL	CHEMBL1908351
DrugBank	DB12868
DrugCentral	1446
FDA SRS	FB2CIN6HMI
PubChem	65954
SureChEMBL	SCHEMBL420414
ZINC	ZINC000001629400

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).