Details of the Drug

General Information of Drug (ID: DMHT61V)

Drug Name

TETRAHYDROQUINOLINE B

Synonyms

Tetrahydroquinoline B; CHEMBL491072

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

565.4

Logarithm of the Partition Coefficient (xlogp)

8.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C26H20F9NO3
IUPAC Name: (2R)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
Canonical SMILES: C1CC2=C(C=CC=C2N([C@H]1C3=CC(=CC=C3)OC(F)(F)F)C[C@H](C(F)(F)F)O)C4=CC(=CC=C4)OC(F)(F)F
InChI: InChI=1S/C26H20F9NO3/c27-24(28,29)23(37)14-36-21(16-5-2-7-18(13-16)39-26(33,34)35)11-10-20-19(8-3-9-22(20)36)15-4-1-6-17(12-15)38-25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2/t21-,23-/m1/s1
InChIKey: CMOJRCASVGGDKQ-FYYLOGMGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholesteryl ester transfer protein (CETP)	TTFQAYR	CETP_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Cholesteryl ester transfer protein (CETP)	DTT	CETP	8.86E-01	-0.1	-0.6

Molecular Expression Atlas (MEA)

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References

1	Design and synthesis of potent inhibitors of cholesteryl ester transfer protein (CETP) exploiting a 1,2,3,4-tetrahydroquinoline platform. Bioorg Med Chem Lett. 2009 May 1;19(9):2456-60.