Details of the Drug

General Information of Drug (ID: DMFX16H)

Drug Name
Iso-OMPA
Synonyms
iso-OMPA; tetraisopropyl pyrophosphoramide; 513-00-8; TETRAISOPROPYLPYROPHOSPHAMIDE; Diphosphoramide, N,N',N'',N'''-tetrakis(1-methylethyl)-; Tetraisopropylpyrophosphoramide; MLS002153308; CHEMBL494887; EINECS 208-149-5; Tetra(monoisopropyl)pyrophosphortetramide; N,N',N'',N'''-Tetraisopropyldiphosphoramide; n,n'-diisopropylphosphorodiamidic anhydride; AC1L1KBH; Lopac-T-1505; Lopac0_001184; Tetraisoproryl Pyrophosphoramide; AC1Q6T49; SCHEMBL6263949; Tetraisopropyl pyrophos-phoramide; IOIMDJXKIMCMIG-UHFFFAOYSA-; BDBM10625
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) 342.36
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C12H32N4O3P2
IUPAC Name
N-[bis(propan-2-ylamino)phosphoryloxy-(propan-2-ylamino)phosphoryl]propan-2-amine
Canonical SMILES
CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
InChI
InChI=1S/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)
InChIKey
IOIMDJXKIMCMIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5420
ChEBI ID
CHEMBL494887
CAS Number
513-00-8
TTD ID
D09QDC
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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
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
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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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Isosorbide-2-carbamate esters: potent and selective butyrylcholinesterase inhibitors. J Med Chem. 2008 Oct 23;51(20):6400-9.