Details of the Drug

General Information of Drug (ID: DMQCW7V)

Drug Name

Tanaproget

Synonyms

Tanaproget; 304853-42-7; NSP-989; UNII-W9F9H8GXWR; W9F9H8GXWR; 5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile; T98; Tanaproget [USAN:INN]; 1zuc; NSP 989; Tanaproget (USAN/INN); AC1NA08O; SCHEMBL62188; CHEMBL539163; GTPL7416; DTXSID00184556; PYVFWTPEBMRKSR-UHFFFAOYSA-N; ZINC6245719; BDBM50375821; AKOS030526776; SB17247; DB04787; CS-1550; NSP-989;NSP 989;NSP989; HY-15606; KB-145966; FT-0735521; W-5758; D06003

Indication

Disease Entry	ICD 11	Status	REF
Estrogen deficiency	FB83.0Y	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

297.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H15N3OS
IUPAC Name: 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile
Canonical SMILES: CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C
InChI: InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
InChIKey: PYVFWTPEBMRKSR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4369524
CAS Number: 304853-42-7
DrugBank ID: DB04787
TTD ID: D0V9NE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Progesterone receptor (PGR)	TTUV8G9	PRGR_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Estrogen deficiency

ICD Disease Classification

FB83.0Y

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Progesterone receptor (PGR)	DTT	PGR	3.26E-38	-3.79	-2.5

Molecular Expression Atlas (MEA)

MEA Detail

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: 7416).
2	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.