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
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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 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.