Details of the Drug

General Information of Drug (ID: DM8IYG1)

Drug Name

4-[1-(4-hydroxyphenyl)-3-methyl-1-butenyl]phenol

Synonyms

Phenol, 4,4'-(3-methyl-1-butenylidene)bis-; 66422-07-9; CHEMBL156843; CTK1J4765; DTXSID70441143; ZINC13650255

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)

254.32

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H18O2
IUPAC Name: 4-[1-(4-hydroxyphenyl)-3-methylbut-1-enyl]phenol
Canonical SMILES: CC(C)C=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChI: InChI=1S/C17H18O2/c1-12(2)11-17(13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h3-12,18-19H,1-2H3
InChIKey: DDEWRRMILVWZOZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein kinase C alpha (PRKCA)	TTFJ8Q1	KPCA_HUMAN	Inhibitor	[1]
Protein kinase C beta (PRKCB)	TTYPXQF	KPCB_HUMAN	Inhibitor	[1]
Protein kinase C delta (PRKCD)	TT9WJ8U	KPCD_HUMAN	Inhibitor	[1]
Protein kinase C epsilon (PRKCE)	TTBZ7OD	KPCE_HUMAN	Inhibitor	[1]
Protein kinase C gamma (PRKCG)	TTRFOXJ	KPCG_HUMAN	Inhibitor	[1]
Protein kinase C theta (PRKCQ)	TT8QL1J	KPCT_HUMAN	Inhibitor	[1]
Protein kinase C zeta (PRKCZ)	TTUWGRA	KPCZ_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Protein kinase C zeta (PRKCZ)	DTT	PRKCZ	5.78E-42	0.75	0.9
Protein kinase C gamma (PRKCG)	DTT	PRKCG	5.25E-10	-0.07	-0.35
Protein kinase C epsilon (PRKCE)	DTT	PRKCE	8.86E-15	-0.17	-0.53
Protein kinase C delta (PRKCD)	DTT	PRKCD	1.25E-22	0.59	0.82
Protein kinase C theta (PRKCQ)	DTT	PRKCQ	6.55E-09	0.05	0.16

Molecular Expression Atlas (MEA)

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References

1	Multivariate analysis by the minimum spanning tree method of the structural determinants of diphenylethylenes and triphenylacrylonitriles implicate... J Med Chem. 1992 Feb 7;35(3):573-83.