Tox | Related Drugs | BioActivity |

Stem definition	Drug id	CAS RN
tyrosine kinase inhibitors	5210	1353550-13-6

Description:

Molecule	Description
Molfile Inchi Smiles Synonyms: olmutinib olita BI 1482694 HM 61713 olmutinib hydrochloride olmutinib HCl	Olmutinib is an oral, third-generation epidermal growth factor receptor tyrosine kinase inhibitor (EGFR TKI) for the treatment of non-small cell lung cancer (NSCLC). Third-generation EGFR TKIs with covalent binding to the receptors demonstrate irreversible enzymatic inhibition of activating EGFR mutations and T790M mutation (a common reason for acquired EGFR TKI resistance), while sparing wild-type EGFR. Molecular weight: 486.59 Formula: C26H26N6O2S CLOGP: 5.05 LIPINSKI: 1 HAC: 8 HDO: 2 TPSA: 82.62 ALOGS: -4.79 ROTB: 7

Molecule

Description

Molfile Inchi Smiles

Synonyms:

olmutinib
olita
BI 1482694
HM 61713
olmutinib hydrochloride
olmutinib HCl

Olmutinib is an oral, third-generation epidermal growth factor receptor tyrosine kinase inhibitor (EGFR TKI) for the treatment of non-small cell lung cancer (NSCLC). Third-generation EGFR TKIs with covalent binding to the receptors demonstrate irreversible enzymatic inhibition of activating EGFR mutations and T790M mutation (a common reason for acquired EGFR TKI resistance), while sparing wild-type EGFR.

Molecular weight: 486.59
Formula: C26H26N6O2S
CLOGP: 5.05
LIPINSKI: 1
HAC: 8
HDO: 2
TPSA: 82.62
ALOGS: -4.79
ROTB: 7

Drug dosage:

None

ADMET properties:

None

Predicted pharmacokinetic/toxicological properties (PK-AZ):

Property	Description	Value	Unit	Confidence	Similarity
azlogd74	LogD at pH 7.4	3.790		Moderate	0.72
caco2-efflux	Caco-2 efflux ratio (BA/AB)	3.873		Moderate	0.72
caco2-intrinsic-papp	Caco-2 intrinsic apparent permeability	5.984	10^-6 cm/s	Moderate	0.72
dh-clint	Dog hepatocyte intrinsic clearance	136.144	uL/min/10^6 cells	Moderate	0.72
dppb	Dog plasma protein binding (% unbound)	2.640	%	Moderate	0.72
fcs-ppb	Fetal calf serum protein binding (% unbound)	5.290	%	Moderate	0.72
herg	hERG pIC50	5.686	pIC50	Moderate	0.72
hh-clint	Human hepatocyte intrinsic clearance	5.808	uL/min/10^6 cells	Moderate	0.72
hlm-clint	Human liver microsomal intrinsic clearance	39.174	uL/min/mg protein	Moderate	0.72
hppb	Human plasma protein binding (% unbound)	1.200	%	Moderate	0.72
mdck-mdr1-efflux	MDCK-MDR1 efflux ratio	9.099		Moderate	0.72
mh-clint	Mouse hepatocyte intrinsic clearance	114.551		Moderate	0.72
mppb	Mouse plasma protein binding (% unbound)	1.060		Moderate	0.72
nih-mdck-mdr1-efflux	NIH MDCK-MDR1 efflux ratio	17.219		Moderate	0.72
pfas-class	PFAS structural alert (1 = True, 0 = False)	0
pppb	Pig plasma protein binding (% unbound)	5.250	%	Moderate	0.72
rh-clint	Rat hepatocyte intrinsic clearance	133.045	uL/min/10^6 cells	Moderate	0.72
rh-fuinc	Rat hepatocyte fraction unbound in incubation	7.440	%	Moderate	0.72
rppb	Rat plasma protein binding (% unbound)	0.830	%	Moderate	0.72
solubility-dd	Solubility at pH 7.4 in DMSO	3.890	uM	Moderate	0.72

Approvals:

Date	Agency	Company	Orphan
None	Korean Food and Drug Administration (KFDA)

FDA Adverse Event Reporting System (Female)

None

FDA Adverse Event Reporting System (Male)

None

FDA Adverse Event Reporting System (Geriatric)

None

FDA Adverse Event Reporting System (Pediatric)

None

Pharmacologic Action:

Source	Code	Description
ATC	L01EB06	ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS ANTINEOPLASTIC AGENTS PROTEIN KINASE INHIBITORS Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors
CHEBI has role	CHEBI:35610	antineoplastic agent

Related Drugs by ATC class:

L01EB Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors 8 drugs

afatinib dacomitinib erlotinib gefitinib icotinib lazertinib mobocertinib osimertinib

Drug Use | Suggest Off label Use Form| |View source of the data|

Disease	Relation	SNOMED_ID	DOID
Non-small cell lung cancer	indication	254637007	DOID:3908

🐶 Veterinary Drug Use

None

🐶 Veterinary products

None

Acid dissociation constants calculated using MoKa v3.0.0

Dissociation level	Dissociation constant	Type (acidic/basic)
pKa1	11.82	acidic
pKa2	8.43	Basic
pKa3	5.75	Basic
pKa4	1.26	Basic

Orange Book patent data (new drug applications)

None

Orange Book exclusivity data (new drug applications)

None

Bioactivity Summary:

Target	Class	Pharos	UniProt	Action	Type	Activity value (-log[M])	Mechanism action	Bioact source	MoA source
Epidermal growth factor receptor	Kinase	P00533	EGFR_HUMAN	INHIBITOR	IC50	8.04		SCIENTIFIC LITERATURE	SCIENTIFIC LITERATURE
Tyrosine-protein kinase BTK	Kinase	Q06187	BTK_HUMAN		IC50	9		CHEMBL

External reference:

ID	Source
CHL9B67L95	UNII
1842366-97-5	SECONDARY_CAS_RN
C4301624	UMLSCUI
CHEBI:755885	CHEBI
CHEMBL3786343	ChEMBL_ID
54758501	PUBCHEM_CID
DB13164	DRUGBANK_ID
D10859	KEGG_DRUG
CHEMBL3989930	ChEMBL_ID
10093	INN_ID
C000617753	MESH_SUPPLEMENTAL_RECORD_UI
9196	IUPHAR_LIGAND_ID
CHL9B67L95	INXIGHT DRUGS

Pharmaceutical products:

None