Details of the Drug

General Information of Drug (ID: DMUOHVL)

Drug Name

FLUTROLINE

Synonyms

FLUTROLINE; 70801-02-4; CP-36,584; Flutrolinum; Flutrolino; 2H-Pyrido(4,3-b)indole-2-butanol, 8-fluoro-alpha,5-bis(4-fluorophenyl)-1,3,4,5-tetrahydro-, (+-)-; Flutroline [USAN:INN]; Flutrolinum [INN-Latin]; Flutrolino [INN-Spanish]; 62655-22-5; CP 36,584; AC1L1ALJ; Flutroline (USAN/INN); CHEMBL57241; SCHEMBL121860; OYGDOCFZQVGFIP-UHFFFAOYSA-N; (2-Parafluorophenyl-4-hydroxybutyl)-5-parafluorophenyl-8-fluoro-1,2,3,4-tetrahydro-gamma-carboline

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): 1

Molecular Weight (mw)

450.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C27H25F3N2O
IUPAC Name: 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
Canonical SMILES: C1CN(CC2=C1N(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F)CCCC(C5=CC=C(C=C5)F)O
InChI: InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2
InChIKey: OYGDOCFZQVGFIP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 51174
CAS Number: 70801-02-4
TTD ID: D0MC2R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[1]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Inhibitor	[1]
Dopamine D5 receptor (D5R)	TTS2PH3	DRD5_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35
Dopamine D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Neuroleptic activity in 5-aryltetrahydro-gamma-carbolines. J Med Chem. 1980 Jun;23(6):635-43.