Details of the Drug

General Information of Drug (ID: DML9M5S)

Drug Name
AZD-4017
Synonyms AZD-4017 (oral tablet, ocular hypertension)
Indication
Disease Entry ICD 11 Status REF
Ocular hypertension 9C61.01 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 419.6
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H33N3O3S
IUPAC Name
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]piperidin-3-yl]acetic acid
Canonical SMILES
CCCSC1=C(C=CC(=N1)N2CCC[C@H](C2)CC(=O)O)C(=O)NC3CCCCC3
InChI
InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKey
NCDZABJPWMBMIQ-INIZCTEOSA-N
Cross-matching ID
PubChem CID
24946280
CAS Number
1024033-43-9
DrugBank ID
DB14875
TTD ID
D0R8IU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) TTN7BL9 DHI1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Ocular hypertension
ICD Disease Classification 9C61.01
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DTT HSD11B1 2.03E-01 -0.01 -0.08
Molecular Expression Atlas (MEA) 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: 7695).
2 New Therapeutic Strategies for Type 2 Diabetes: Small Molecule Approaches. 2012. Chapter 5. Page(131).