Details of the Drug

General Information of Drug (ID: DMG7YQL)

Drug Name

GSK2245840

Synonyms

Gepirone hydrochloride; GEPIRONE HYDROCHLORIDE; Gepirone HCl; UNII-80C9L8EP6V; Gepirone hydrochloride [USAN]; 80C9L8EP6V; 83928-66-9; CHEMBL1204187; Gepirone hydrochloride (USAN); BMY 138951; AC1Q3ELB; AC1L1IK3; SCHEMBL318838; DTXSID30232812; AOB5299; 83928-76-1 (Parent); ORG-33062; SB19633; BMY-13805-1; BMY 13805-1; 3,3-Dimethyl-1-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)glutarimide monohydrochloride; D04314; 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione hydrochloride; 2,6-Piperidinedione,

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

516.6

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H24N6O2S2
IUPAC Name: 4-methyl-N-[2-[3-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
Canonical SMILES: CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)NC3=CC=CC=C3C4=CN5C(=CSC5=N4)CN6CCOCC6
InChI: InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)
InChIKey: LAMQVIQMVKWXOC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25108829
CAS Number: 1093403-33-8
UNII: 4521NR0J09
DrugBank ID: DB12186
TTD ID: D04JNI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
NAD-dependent deacetylase sirtuin-1 (SIRT1)	TTUF2HO	SIR1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Chronic obstructive pulmonary disease

ICD Disease Classification

CA22

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
NAD-dependent deacetylase sirtuin-1 (SIRT1)	DTT	SIRT1	7.82E-01	-0.16	-0.27

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT01154101) Study of the Clinical Activity, Safety, and Tolerability of SRT2104 in Subjects With Moderate to Severe Plaque-Type Psoriasis. U.S. National Institutes of Health.
2	Sirtuin 1 activator SRT2104 protects Huntington's disease mice. Ann Clin Transl Neurol. 2014 Dec;1(12):1047-52.