Details of the Drug

General Information of Drug (ID: DMFLCW4)

Drug Name

AZD8931

Synonyms

Sapitinib; AZD8931; 848942-61-0; AZD8931 (Sapitinib); AZD-8931; Sapitinib(AZD8931); UNII-3499328002; CHEMBL2408045; 2-(4-((4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)-n-methylacetamide; 2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide; Sapitinib [INN]; 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-((1-(n-methylcarbamoylmethyl)piperidin-4-yl)oxy)quinazoline

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

473.9

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H25ClFN5O3
IUPAC Name: 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide
Canonical SMILES: CNC(=O)CN1CCC(CC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC
InChI: InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11488320
ChEBI ID: CHEBI:132986
CAS Number: 848942-61-0
DrugBank ID: DB12183
TTD ID: D0BM7M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Breast cancer

ICD Disease Classification

2C60-2C65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Erbb2 tyrosine kinase receptor (HER2)	DTT	ERBB2	5.67E-03	-1.26	-2.05

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7717).
2	Clinical pipeline report, company report or official report of AstraZeneca (2009).