Details of the Drug

General Information of Drug (ID: DMMCL9F)

Drug Name
AZD1981
Synonyms
AZD1981; 802904-66-1; AZD-1981; UNII-2AD53WQ2CX; AZD 1981; 2AD53WQ2CX; CHEMBL1914489; 2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid; 1H-Indole-1-acetic acid, 4-(acetylamino)-3-((4-chlorophenyl)thio)-2-methyl-; 1H-Indole-1-acetic acid, 4-(acetylamino)-3-[(4-chlorophenyl)thio]-2-methyl-; JWYIGNODXSRKGP-UHFFFAOYSA-N; GTPL7680; SCHEMBL1053662; EX-A662; MolPort-035-395-811; HMS3653A06; BCP20957; ZINC73196066; s7263; BDBM50357102; AKOS027263775; SB16902; DB11946; CS-4189; NCGC00386290-04; HY-15950; SC-94603
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 388.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H17ClN2O3S
IUPAC Name
2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
Canonical SMILES
CC1=C(C2=C(C=CC=C2N1CC(=O)O)NC(=O)C)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKey
JWYIGNODXSRKGP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11292191
ChEBI ID
CHEMBL1914489
CAS Number
802904-66-1
UNII
2AD53WQ2CX
DrugBank ID
DB11946
TTD ID
D0T4SG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin D2 receptor 2 (PTGDR2) TTQDMX5 PD2R2_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic obstructive pulmonary disease
ICD Disease Classification CA22
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin D2 receptor 2 (PTGDR2) DTT PTGDR2 6.11E-02 -0.15 -0.25
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: 7680).
2 Clinical pipeline report, company report or official report of AstraZeneca (2009).