Details of the Drug

General Information of Drug (ID: DM4LIUC)

Drug Name
4-cycloheptyliden(4-hydroxyphenyl)methylphenol
Synonyms
4,4'-(Cycloheptylidenemethylene)diphenol; 4,4'-(Cycloheptylidenemethanediyl)diphenol; 14303-48-1; 4-cycloheptyliden(4-hydroxyphenyl)methylphenol; CHEMBL154947; SCHEMBL3468370; CTK0F0060; DTXSID10469043; XVTAYJKFHUKWSR-UHFFFAOYSA-N; 4,4'-(Cycloheptylidenemethylene)bis(phenol); Phenol, 4-[cycloheptylidene(4-hydroxyphenyl)methyl]-
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): 1 Molecular Weight (mw) 294.4
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H22O2
IUPAC Name
4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenol
Canonical SMILES
C1CCCC(=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)CC1
InChI
InChI=1S/C20H22O2/c21-18-11-7-16(8-12-18)20(15-5-3-1-2-4-6-15)17-9-13-19(22)14-10-17/h7-14,21-22H,1-6H2
InChIKey
XVTAYJKFHUKWSR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11587420
CAS Number
14303-48-1
TTD ID
D0Q3GQ

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]
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
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) Jump to Detail Molecular Expression Atlas of This Drug

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.