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
UNII
SQC232V4YY
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) 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) 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.