Details of the Drug

General Information of Drug (ID: DM157U0)

Drug Name

Sofinicline

Synonyms

Sofinicline; ABT 894; Sofiniclin; ABT-894; UNII-SQC232V4YY; 799279-80-4; SQC232V4YY; CHEMBL238465; A-422894.0; Sofinicline [USAN:INN]; Sofinicline (USAN); SCHEMBL650488; A 422894.0;Sofiniclin; A 422894.0; MBQYQLWSBRANKQ-IMTBSYHQSA-N; BDBM50224483; ZINC28866069; CS-6792; DB12527; HY-14824; KB-74391; D09382; (1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diaza-bicyclo[3.2.0]heptane; (1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diaza-bicyclo[3.2.0]-heptane; (1S,5S)-3-(5,6-Dichloro-pyridin-3-yl)-3,6-diaza-bicyclo[3.2.0]heptane; (1S, 5S)-3-(5,6-d

Indication

Disease Entry	ICD 11	Status	REF
Attention deficit hyperactivity disorder	6A05.Z	Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

244.12

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H11Cl2N3
IUPAC Name: (1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane
Canonical SMILES: C1[C@H]2CN(C[C@H]2N1)C3=CC(=C(N=C3)Cl)Cl
InChI: InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1
InChIKey: MBQYQLWSBRANKQ-IMTBSYHQSA-N

Cross-matching ID

PubChem CID: 10131048
CAS Number: 799279-80-4
DrugBank ID: DB12527
TTD ID: D05RSC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-4/beta-2 (CHRNA4/B2)	TTL1ATN	ACHA4_HUMAN ; ACHB2_HUMAN	Modulator	[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

Attention deficit hyperactivity disorder

ICD Disease Classification

6A05.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neuronal acetylcholine receptor alpha-4/beta-2 (CHRNA4/B2)	DTT	CHRNA4-CHRNB2	3.51E-10	-0.15	-0.61

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Sofinicline: a novel nicotinic acetylcholine receptor agonist in the treatment of attention-deficit/hyperactivity disorder. Expert Opin Investig Drugs. 2014 Aug;23(8):1157-63.