Details of the Drug

General Information of Drug (ID: DM8E9YS)

Drug Name

Trans-dimethyl gababutin

Synonyms

ATAGABALIN; 223445-75-8; UNII-JT7957Q2FB; CHEMBL593430; JT7957Q2FB; PD-0200390; 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid; trans-dimethyl gababutin; Atagabalin [USAN:INN]; 2-((3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl)acetic acid; Atagabalin (USAN/INN); SCHEMBL121610; CTK1A0230; BDBM50305887; AKOS030591721; DB12032; AN-5147; CS-0003598; PD 0200390; D09581; ((3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl)acetic acid; 3,4-trans-2-(1-(aminomethyl)-3,4-dimethylcyclopentyl)acetic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

185.26

Logarithm of the Partition Coefficient (xlogp)

-1.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H19NO2
IUPAC Name: 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid
Canonical SMILES: C[C@H]1CC(C[C@@H]1C)(CC(=O)O)CN
InChI: InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKey: IUVMAUQEZFTTFB-YUMQZZPRSA-N

Cross-matching ID

PubChem CID: 9794485
CAS Number: 223445-75-8
UNII: JT7957Q2FB
DrugBank ID: DB12032
TTD ID: D09UXA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	TTFK1JQ	CA2D1_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	9.36E-01	-0.03	-0.13
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	2.81E-05	-0.15	-0.68

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and in vivo evaluation of bicyclic gababutins. Bioorg Med Chem Lett. 2010 Jan 15;20(2):461-4.