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]
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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
CAS Number: 513-00-8
TTD ID: D09QDC

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cholinesterase (BCHE)	OTOH3WQ9	CHLE_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.
2	Phenyl valerate esterase activity of human butyrylcholinesterase. Arch Toxicol. 2017 Oct;91(10):3295-3305.