Details of the Drug

General Information of Drug (ID: DMLPEZS)

Drug Name

Venglustat

Synonyms

Ibiglustat; 1401090-53-6; UNII-BLP1XA3FZA; BLP1XA3FZA; (S)-Quinuclidin-3-yl (2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate; Ibiglustat [INN]; SCHEMBL12615329; YFHRCLAKZBDRHN-MRXNPFEDSA-N; Ibiglustat(Genz-682452 pound(c); GZ-452; SAR402671; ZINC202143443; AKOS027337125; CS-6512; Carbamic acid, N-(1-(2-(4-fluorophenyl)-4-thiazolyl)-1-methylethyl)-, (3S)-1-azabicyclo(2.2.2)oct-3-yl ester; (3S)-1-Azabicyclo(2.2.2)octan-3-yl N-(2-(2-(4-fluorophenyl)-1,3-thiazol-4-yl)propan-2-yl)carbamate; GZ4026

Indication

Disease Entry	ICD 11	Status	REF
Fabry disease	5C56.01	Phase 2	[1]
Parkinson disease	8A00.0	Phase 2	[2]
Gaucher disease	5C56.0Y	Phase 1	[3]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

389.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H24FN3O2S
IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
Canonical SMILES: CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4
InChI: InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKey: YFHRCLAKZBDRHN-MRXNPFEDSA-N

Cross-matching ID

PubChem CID: 60199242
CAS Number: 1401090-53-6
DrugBank ID: DB14966
TTD ID: D07WEN

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ceramide glucosyltransferase (UGCG)	TTPHEX3	CEGT_HUMAN	Inhibitor	[2]

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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 800036945)
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)