Details of the Drug

General Information of Drug (ID: DM2PS89)

Drug Name

4-Hydroxy-3,5-diisopropyl-benzaldehyde

Synonyms

4-hydroxy-3,5-diisopropylbenzaldehyde; 10537-86-7; 4-Hydroxy-3,5-bis(isopropyl)benzaldehyde; 4-hydroxy-3,5-di(propan-2-yl)benzaldehyde; 3,5-diisopropyl-4-hydroxybenzaldehyde; WVGDLTQPAQUBMO-UHFFFAOYSA-N; EINECS 234-111-2; CDS1_003950; CBMicro_017454; Cambridge id 5318853; AC1L33YK; CHEMBL55354; DivK1c_004990; AC1Q6Q36; SCHEMBL2597919; CTK4A3796; DTXSID50147095; MolPort-002-144-464; ZINC297726; CCG-6041; ANW-58021; CD-932; 3,5-diisopropy-4-hydroxylbenzaldehyde; AKOS000100686; MCULE-9155785460; 3,5-diisopropyl-4-hydroxylbenzaldehyde

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)

206.28

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H18O2
IUPAC Name: 4-hydroxy-3,5-di(propan-2-yl)benzaldehyde
Canonical SMILES: CC(C)C1=CC(=CC(=C1O)C(C)C)C=O
InChI: InChI=1S/C13H18O2/c1-8(2)11-5-10(7-14)6-12(9(3)4)13(11)15/h5-9,15H,1-4H3
InChIKey: WVGDLTQPAQUBMO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 82712
CAS Number: 10537-86-7
TTD ID: D0U2XR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Propofol analogues. Synthesis, relationships between structure and affinity at GABAA receptor in rat brain, and differential electrophysiological p... J Med Chem. 1998 May 21;41(11):1846-54.