Details of the Drug

General Information of Drug (ID: DMP9ECK)

• Drug Name: 2,2,4-Trimethyl-6-phenyl-1,2-dihydro-quinoline
• Synonyms: Santoflex B; UNII-UT9B2V4JD4; USAF B-29; 2,2,4-Trimethyl-6-phenyl-1,2-dihydroquinoline; 3562-69-4; BRN 0185528; UT9B2V4JD4; CHEMBL93463; 6-Phenyl-2,2,4-trimethyldihydroquinoline; 1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline; Quinoline, 1,2-dihydro-2,2,4-trimethyl-6-phenyl-; 2,2,4-trimethyl-6-phenyl-1H-quinoline; AC1L2SCX; 2,2,4-Trimethyl-6-phenyl-1,2-dihydro-quinoline; 4-20-00-04116 (Beilstein Handbook Reference); SCHEMBL311413; DTXSID30189094; ZINC5315096; BDBM50066527; ACM3562694; LS-141859

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 249.3
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C18H19N
  IUPAC Name: 2,2,4-trimethyl-6-phenyl-1H-quinoline
  Canonical SMILES: CC1=CC(NC2=C1C=C(C=C2)C3=CC=CC=C3)(C)C
  InChI: InChI=1S/C18H19N/c1-13-12-18(2,3)19-17-10-9-15(11-16(13)17)14-7-5-4-6-8-14/h4-12,19H,1-3H3
  InChIKey: XKBGEVHKVFIMLY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 77098
  CAS Number: 3562-69-4
  TTD ID: D0ZM6R

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	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

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

References

• [1] Discovery and preliminary SAR studies of a novel, nonsteroidal progesterone receptor antagonist pharmacophore. J Med Chem. 1998 Aug 27;41(18):3461-6.