Details of the Drug

General Information of Drug (ID: DM4VYP0)

Drug Name
CONESSINE
Synonyms
conessine; Roquessine; Neriine; 546-06-5; Conessinum; Wrightine; Conessin; UNII-EZ38J9BBDF; NSC 119994; EZ38J9BBDF; Konessin; CHEBI:27965; GPLGAQQQNWMVMM-MYAJQUOBSA-N; Conessine [INN]; N,N-dimethylcon-5-enin-3beta-amine; ST066907; Conesina [INN-Spanish]; Conessinum [INN-Latin]; DSSTox_CID_26000; DSSTox_RID_81281; DSSTox_GSID_46000; 3beta-(Dimethylamino)con-5-ene; Conesina; EINECS 208-897-2; BRN 4702160; Con-5-enine, 3.beta.-(dimethylamino)-; ((2S,5S,12S,16S,1R,9R,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0< 2,9> 5, 9&gt
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C24H40N2
IUPAC Name
(1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
Canonical SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C
InChI
InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKey
GPLGAQQQNWMVMM-MYAJQUOBSA-N
Cross-matching ID
PubChem CID
441082
ChEBI ID
CHEMBL27965
CAS Number
546-06-5
TTD ID
D0M9IC
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [2]
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [3]
Trypanosoma Trypanothione reductase (Trypano TPR) TTRTKPV TYTR_TRYBB Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The use of natural product scaffolds as leads in the search for trypanothione reductase inhibitors. Bioorg Med Chem. 2008 Jul 15;16(14):6689-95.
2 The alkaloid conessine and analogues as potent histamine H3 receptor antagonists. J Med Chem. 2008 Sep 11;51(17):5423-30.
3 Design of a new histamine H3 receptor antagonist chemotype: (3aR,6aR)-5-alkyl-1-aryl-octahydropyrrolo[3,4-b]pyrroles, synthesis, and structure-acti... J Med Chem. 2009 Aug 13;52(15):4640-9.