BIMIRALISIB


Synonyms	Bimiralisib NC-B5 NCB5 PI3K-IN-2 PQR-309 PQR309 Pqr309
Status
Molecule Category	Free-form
UNII	6Z3QHB00LB


InChI Key	ADGGYDAFIHSYFI-UHFFFAOYSA-N
Smiles	Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChI	InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

Property Name	Value
Molecular Formula	C17H20F3N7O2
Molecular Weight	411.39
AlogP	1.21
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	102.52
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily	-	89-205	12	62-62	-
Enzyme Transferase	-	33-708	1.5-820	17-17	-
Enzyme	-	33-708	1.5-820	17-17	-
Other cytosolic protein	-	139	-	-	-
Unclassified protein	-	139-205	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	33-708	1.5-820	17-62	-

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
ChEMBL	CHEMBL4084907
DrugBank	DB14846
FDA SRS	6Z3QHB00LB
Guide to Pharmacology	8383
PDB	A3W
PubChem	58507717
SureChEMBL	SCHEMBL1309049
ZINC	ZINC000068203488

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

BIMIRALISIB

Structure

Physicochemical Descriptors

Pharmacology

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