Details of the Drug

General Information of Drug (ID: DMZMQDN)

Drug Name
NK-1001
Synonyms NNYK-1001; NYK-1001
Indication
Disease Entry ICD 11 Status REF
Atrial fibrillation BC81.3 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 485.5
Logarithm of the Partition Coefficient (xlogp) -6.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C18H35N3O12
IUPAC Name
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1S,2R,3R,4S,6R)-4,6-diamino-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
Canonical SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N
InChI
InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1
InChIKey
NZCOZAMBHLSNDW-GUKOCFKPSA-N
Cross-matching ID
PubChem CID
3040841
CAS Number
53025-93-7
TTD ID
D0I3EI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Heat shock protein 27 (HSP27) TTMG98T HSPB3_HUMAN Modulator [2]
Heat shock protein 70 (HSP70) TTHYBIX HS71A_HUMAN ; HS71B_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Atrial fibrillation
ICD Disease Classification BC81.3
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Heat shock protein 70 (HSP70) DTT HSPA1A; HSPA1B 1.03E-20 0.32 1.2
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 800033456)
2 Novel therapeutic targets in the management of atrial fibrillation. Am J Cardiovasc Drugs. 2014 Dec;14(6):403-21.