Details of the Drug

General Information of Drug (ID: DM4O69H)

Drug Name

CAY 10471

Synonyms

CAY10471; CAY-10471

Indication

Disease Entry	ICD 11	Status	REF
Allergy	4A80-4A85	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

416.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H21FN2O4S
IUPAC Name: 2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
Canonical SMILES: CN(C1CCC2=C(C1)C3=CC=CC=C3N2CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)
InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N

Cross-matching ID

Drug ADMET Endpoint Profile (DAE)^NEW

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	Agonist	[2]

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Allergy

ICD Disease Classification

4A80-4A85

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. (Target id: 339).
2	Minor structural modifications convert the dual TP/CRTH2 antagonist ramatroban into a highly selective and potent CRTH2 antagonist. J Med Chem. 2005 Feb 24;48(4):897-900.