ALLITINIB

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Search structure


Synonyms	ALL-3 AST-1306 Allitinib Als 1306 Ast 1306 Ast-1306 Ast1306
Status
Molecule Category	Free-form
UNII	CX0M5RO7CY
EPA CompTox	DTXSID30647124

Structure


InChI Key	MVZGYPSXNDCANY-UHFFFAOYSA-N
Smiles	C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChI	InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H18ClFN4O2
Molecular Weight	448.89
AlogP	5.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	76.14
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	32.0

Pharmacology

Mechanism of Action	Action	Reference
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	PubMed

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	200-700	-	-	-

Target Conservation


Protein: Epidermal growth factor receptor erbB1 Description: Epidermal growth factor receptor Organism : Homo sapiens P00533 ENSG00000146648












Protein: Receptor protein-tyrosine kinase erbB-2 Description: Receptor tyrosine-protein kinase erbB-2 Organism : Homo sapiens P04626 ENSG00000141736

Cross References

Resources	Reference
ChEBI	91467
ChEMBL	CHEMBL1947204
FDA SRS	CX0M5RO7CY
Guide to Pharmacology	9912
PubChem	24739943
SureChEMBL	SCHEMBL233985
ZINC	ZINC000052509434

CONTENTS

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