Details of the Drug

General Information of Drug (ID: DMFGMD9)

Drug Name

LUBELUZOLE

Synonyms

Lubeluzole; Prosynap; 144665-07-6; UNII-V2SIB71583; CHEMBL281724; V2SIB71583; R 87926; R-87926; (2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol; (+)-(S)-4-(2-Benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-1-piperidineethanol; 1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-, (S)-; Lubeluzol; Lubeluzole [USAN:INN:BAN]; C22H25F2N3O2S; Prosynap (TN); R-91154; AC1Q4ONU; Lubeluzole (USAN/INN); SCHEMBL159725; Lubeluzole [USAN:B

Indication

Disease Entry	ICD 11	Status	REF
Neurological disorder	6B60	Discontinued in Preregistration	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

433.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Clearance: The drug present in the plasma can be removed from the body at the rate of 1.7 mL/min/kg [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 21.6 hours [2]
Unbound Fraction: The unbound fraction of drug in plasma is 0.003% [2]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 2.6 L/kg [2]

Chemical Identifiers

Formula: C22H25F2N3O2S
IUPAC Name: (2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
Canonical SMILES: CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
InChIKey: OZFSWVOEXHGDES-INIZCTEOSA-N

Cross-matching ID

PubChem CID: 65998
ChEBI ID: CHEMBL135703
CAS Number: 144665-07-6
TTD ID: D08LDS

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Inhibitor	[3]
Voltage-gated sodium channel alpha Nav1.5 (SCN5A)	TTZOVE0	SCN5A_HUMAN	Inhibitor	[3]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005388)
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Medicinal chemistry of neuronal voltage-gated sodium channel blockers. J Med Chem. 2001 Jan 18;44(2):115-37.