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]
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
ChEBI ID
CHEMBL539163
CAS Number
304853-42-7
UNII
W9F9H8GXWR
DrugBank ID
DB04787
TTD ID
D0V9NE
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
Progesterone receptor (PGR) TTUV8G9 PRGR_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 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) 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.