Details of the Drug

General Information of Drug (ID: DMCH3G5)

Drug Name
AQX-1125
Synonyms AQX-108; AQX-131; AQX-132; AQX-133; AQX-134; AQX-135; AQX-140; AQX-150; SHIP agonists (cancer/inflammation), Aquinox
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H35NO2
IUPAC Name
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
Canonical SMILES
C[C@@]1(CC[C@@H](C[C@@H]1CO)O)[C@H]2CC[C@]3([C@H]([C@@H]2CN)CCC3=C)C
InChI
InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1
InChIKey
MDEJTPWQNNMAQF-BVMLLJBZSA-N
Cross-matching ID
PubChem CID
76965484
CAS Number
782487-28-9
DrugBank ID
DB13012
TTD ID
D02HDG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
SH2 domain inositol 5'-phosphatase 1 (INPP5D) TTTP2Z1 SHIP1_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Lung tissue
The Studied Disease Chronic obstructive pulmonary disease [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
SH2 domain inositol 5'-phosphatase 1 (INPP5D) DTT INPP5D 9.59E-01 -0.03 -0.1
SH2 domain inositol 5'-phosphatase 1 (INPP5D) DTT INPP5D 5.30E-06 0.24 0.92
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02324972) Pilot Efficacy and Safety Study of AQX-1125 in Atopic Dermatitis. U.S. National Institutes of Health.
2 Characterization of AQX-1125, a small-molecule SHIP1 activator: Part 2. Efficacy studies in allergic and pulmonary inflammation models in vivo. Br J Pharmacol. 2013 Mar;168(6):1519-29.