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
ChEBI ID
CHEMBL238465
CAS Number
799279-80-4
UNII
SQC232V4YY
DrugBank ID
DB12527
TTD ID
D05RSC
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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]
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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.