Details of the Drug

General Information of Drug (ID: DMHA5ME)

Drug Name
AZD-9684
Synonyms
Laudanosine; DL-Laudanosine; 1699-51-0; (+-)-Laudanosine; Laudanosine (R,S); (R,S)-Laudanosine; EINECS 216-923-9; NSC 94267; AI3-61890; 20412-65-1; NSC35045; 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline; (+-)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinoline; 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline; ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-VERATRYL-, (+-)-
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Discontinued in Phase 2 [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 226.3
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H14N2O2S
IUPAC Name
(2S,3R)-2-[(6-aminopyridin-3-yl)methyl]-3-sulfanylbutanoic acid
Canonical SMILES
C[C@H]([C@@H](CC1=CN=C(C=C1)N)C(=O)O)S
InChI
InChI=1S/C10H14N2O2S/c1-6(15)8(10(13)14)4-7-2-3-9(11)12-5-7/h2-3,5-6,8,15H,4H2,1H3,(H2,11,12)(H,13,14)/t6-,8-/m1/s1
InChIKey
GYIYAOUGKJSCCG-HTRCEHHLSA-N
Cross-matching ID
PubChem CID
87609775
ChEBI ID
CHEMBL3235130
UNII
84KQ4M4N8B
DrugBank ID
DB05712
TTD ID
D0F7FX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carboxypeptidase B2 (CPB2) TTP18AY CBPB2_HUMAN Inhibitor [2]
Neuronal acetylcholine receptor alpha-2/alpha-3 (CHRNA2/A3) TTMT0HG ACHA2_HUMAN ; ACHA3_HUMAN Antagonist [3]
Neuronal acetylcholine receptor alpha-7 (CHRNA7) TTLA931 ACHA7_HUMAN Antagonist [3]
Neuronal acetylcholine receptor beta-2 (CHRNB2) TT5KPZR ACHB2_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neuronal acetylcholine receptor beta-2 (CHRNB2) DTT CHRNB2 7.10E-08 -0.15 -0.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800018349)
2 Clinical pipeline report, company report or official report of AstraZeneca.
3 Blockade and activation of the human neuronal nicotinic acetylcholine receptors by atracurium and laudanosine. Anesthesiology. 2001 Apr;94(4):643-51.