Details of the Drug

General Information of Drug (ID: DMBQD9H)

Drug Name

TAK-906

Synonyms

Trazpiroben; UNII-FH87H57Q4Y; FH87H57Q4Y; triazaspiro[4.5]decan-3-yl]methyl}benzoic acid; 1352993-39-5; 3-{[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-; Trazpiroben [INN]; Trazpiroben [USAN]; SCHEMBL318454; WHO 11123; (3-((1-Cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8 triazaspiro(4.5) decan-3-yl)methyl)benzoic acid; 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid; Benzoic acid, 3-((1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro(4.5)dec-3-yl)methyl)-

Indication

Disease Entry	ICD 11	Status	REF
Diabetic gastroparesis	DA41.00	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

517.7

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C31H39N3O4
IUPAC Name: 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
Canonical SMILES: C1CCC(CC1)N2CN(C(=O)C23CCN(CC3)CCCC(=O)C4=CC=CC=C4)CC5=CC(=CC=C5)C(=O)O
InChI: InChI=1S/C31H39N3O4/c35-28(25-10-3-1-4-11-25)15-8-18-32-19-16-31(17-20-32)30(38)33(23-34(31)27-13-5-2-6-14-27)22-24-9-7-12-26(21-24)29(36)37/h1,3-4,7,9-12,21,27H,2,5-6,8,13-20,22-23H2,(H,36,37)
InChIKey: BDXJYAAYLZTLEK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 54768846
CAS Number: 1352993-39-5
TTD ID: DD5VO3

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[2]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Diabetic gastroparesis

ICD Disease Classification

DA41.00

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03544229) A Study to Evaluate the Efficacy and Safety of TAK-906 in Adult Participants With Symptomatic Idiopathic or Diabetic Gastroparesis. U.S. National Institutes of Health.
2	Safety, Pharmacokinetics, and Pharmacodynamics of Trazpiroben (TAK-906), a Novel Selective D 2 /D 3 Receptor Antagonist: A Phase 1 Randomized, Placebo-Controlled Single- and Multiple-Dose Escalation Study in Healthy Participants. Clin Pharmacol Drug Dev. 2021 Jan 18.