Details of the Drug

General Information of Drug (ID: DMCSHI3)

Drug Name
(R)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
Synonyms CHEMBL1080089; BDBM50311765; BDBM50074071; [(1R)-1-Methylpropyl]carbamic acid 3-(1H-imidazole-4-yl)propyl ester; ((R)-sec-Butyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
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) 225.29
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H19N3O2
IUPAC Name
3-(1H-imidazol-5-yl)propyl N-[(2R)-butan-2-yl]carbamate
Canonical SMILES
CC[C@@H](C)NC(=O)OCCCC1=CN=CN1
InChI
InChI=1S/C11H19N3O2/c1-3-9(2)14-11(15)16-6-4-5-10-7-12-8-13-10/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKey
RSHJCGZZSGNBHO-SECBINFHSA-N
Cross-matching ID
PubChem CID
10680721
TTD ID
D0C8IB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [1]
Histamine H4 receptor (H4R) TTXJ178 HRH4_HUMAN 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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Histamine H3 and H4 receptor affinity of branched 3-(1H-imidazol-4-yl)propyl N-alkylcarbamates. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6682-5.