Berotralstat (CED0013011)

Record Information

Version

1.0

Creation Date

2026-04-14 20:32:09 UTC

Update Date

2026-08-22 10:07:16 UTC

Accession Number

CHEM133477

Identification

Common Name

Berotralstat

Class

Small Molecule

Description

Berotralstat is an organic compound with the chemical formula C30H26F4N6O. Berotralstat belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 562.57 g/mol, Berotralstat is a heavy molecule. This compound acts as an inhibitor of the protein target plasma kallikrein (KLKB1). It is identified as a hematological agent used in healthcare, pharmaceuticals, and veterinary products, with oral administration as the recorded route of exposure.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆F₄N₆O

Average Molecular Mass

562.573 g/mol

Monoisotopic Mass

562.210 g/mol

CAS Registry Number

1809010-50-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

NCC1=CC(=CC=C1)N1N=C(C=C1C(=O)NC1=CC(=CC=C1F)[C@H](NCC1CC1)C1=CC=CC(=C1)C#N)C(F)(F)F

InChI Identifier

InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

InChI Key

UXNXMBYCBRBRFD-MUUNZHRXSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000090000-a1fc2c6bd05d470c5ce5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2011970000-8dd8e2a6763672069bb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9140830000-295070136622d9b44123	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-0000690000-54fdb9998260ec55c77e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-0030890000-7fbae15767c983ae2223	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02tl-0334920000-a94c2017a4c53f828264	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
243.0	Log mg/kg	[140:430]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
283	Hematological agents	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

1 pathway

Berotralstat Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	74.891
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	61.8123
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	23.9776
Click to view 3D structure	Coagulation factor IX	P00740	Humans	Predicted (SEA)	6.22794
Click to view 3D structure	Vitamin K-dependent protein C	P04070	Humans	Predicted (SEA)	10.5096
Click to view 3D structure	Coagulation factor X	O19045	Oryctolagus cuniculus	Predicted (SEA)	8.09632
Click to view 3D structure	Histone-arginine methyltransferase CARM1	Q9WVG6	Mus musculus	Predicted (SEA)	3.19182
Click to view 3D structure	Plasma kallikrein	P03952	Humans	Predicted (SEA)	105.875
Click to view 3D structure	Coagulation factor X	O77669	Canis lupus familiaris	Predicted (SEA)	2.10193
Click to view 3D structure	Kallikrein-1	P06870	Humans	Predicted (SEA)	63.8364
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	10.7432
Click to view 3D structure	Platelet-derived growth factor subunit A	P04085	Humans	Predicted (SEA)	6.30579
Click to view 3D structure	EF-hand calcium-binding domain-containing protein 4B	Q9BSW2	Humans	Predicted (SEA)	17.7496
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	181.077
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	1840.74
Click to view 3D structure	Calcium release-activated calcium channel protein 1	Q96D31	Humans	Predicted (SEA)	10.8989
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	2667.27
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	1068.17
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3837.58
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	3134.13
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	2409.67
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	2245.33
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	2944.65
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	2660.81
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3818.97