Details of the Drug

General Information of Drug (ID: DMGAKD8)

Drug Name
HIMBACINE
Synonyms
Himbacine; UNII-M17C7V122D; NSC 23969; HIMBAFCINE; CHEMBL277642; CHEBI:5720; (+)-himbacine; M17C7V122D; 6879-74-9; Naphtho(2,3-c)furan-1(3H)-one, decahydro-4-(2-(1,6-dimethyl-2-piperidinyl)ethenyl)-3-methyl-,(3S-(3-alpha,3a-alpha,4-beta(1E,2(2R*,6S*)),4a-beta,8a-alpha,9a-alpha))-; AC1O5LBZ; GTPL324; SCHEMBL194692; BDBM50076089; CCG-208219; NCGC00163249-01; LS-95329; SR-05000002338; SR-05000002338-2; 4-[2-(1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 345.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H35NO2
IUPAC Name
(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Canonical SMILES
C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C
InChI
InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
InChIKey
FMPNFDSPHNUFOS-LPJDIUFZSA-N
Cross-matching ID
PubChem CID
6436265
ChEBI ID
CHEMBL277642
CAS Number
6879-74-9
TTD ID
D06ACX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 8.42E-02 -0.38 -0.24
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 2.55E-01 0.14 0.37
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 8.42E-02 -0.38 -0.24
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 2.55E-01 0.14 0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Himbacine analogs as muscarinic receptor antagonists--effects of tether and heterocyclic variations. Bioorg Med Chem Lett. 2004 Aug 2;14(15):3967-70.