Details of the Drug

General Information of Drug (ID: DMA9Q2V)

Drug Name

AZD0837

Synonyms

Atecegatran metoxil; Atecegatran fexenetil; UNII-4GU1D587JV; 4GU1D587JV; AZD0837; AZD 0837; 433937-93-0; Atecegatran metoxil [INN]; Atecegatran fexenetil [INN]; SCHEMBL9914214; DB12507; 2-Azetidinecarboxamide, 1-((2R)-(3-chloro-5- (difluoromethoxy)phenyl)hydroxyacetyl)-N-((4-(imino(methoxyamino)methyl)phenyl)methyl)-, (2S)-

Indication

Disease Entry	ICD 11	Status	REF
Nonvalvular atrial fibrillation	BC81.3Y	Discontinued in Phase 2	[1]
Thrombosis	DB61-GB90	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

496.9

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H23ClF2N4O5
IUPAC Name: (2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]azetidine-2-carboxamide
Canonical SMILES: CO/N=C(/C1=CC=C(C=C1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3=CC(=CC(=C3)Cl)OC(F)F)O)\\N
InChI: InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1
InChIKey: XSNMGLZVFNDDPW-ZWKOTPCHSA-N

Cross-matching ID

PubChem CID: 9961205
CAS Number: 433937-93-0
DrugBank ID: DB12507
TTD ID: D0B1KK

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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: 7682).
2	Clinical pipeline report, company report or official report of AstraZeneca (2009).