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: CHEBI:27965
CAS Number: 546-06-5
TTD ID: D0M9IC

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)

MIA Detail

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)

MEA Detail

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.