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]
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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
CAS Number: 802904-66-1
DrugBank ID: DB11946
TTD ID: D0T4SG

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA 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: 7680).
2	Clinical pipeline report, company report or official report of AstraZeneca (2009).