Details of the Drug

General Information of Drug (ID: DMO6Z02)

Drug Name

Di(2,6-di-t-butylphenol)

Synonyms

128-38-1; Ethyl 712; 3,3',5,5'-Tetra-tert-butylbiphenyl-4,4'-diol; UNII-D85N5VOL1N; 3,3',5,5'-tetra(tert-butyl)[1,1'-biphenyl]-4,4'-diol; D85N5VOL1N; CHEMBL1662; 4,4-Bis(2,6-di-tert-butylphenol); [1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-; 3,3',5,5'-Tetra-tert-butyl-[1,1'-biphenyl]-4,4'-diol; Inter008513,3',5,5'-Tetra-tert-butyl-4,4'-dihydroxybiphenyl; 2,6-bis(tert-butyl)-4-[3,5-bis(tert-butyl)-4-hydroxyphenyl]phenol; 4, 3,3',5,5'-tetra-tert-butyl-; [1,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl

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): 1

Molecular Weight (mw)

410.6

Logarithm of the Partition Coefficient (xlogp)

9.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C28H42O2
IUPAC Name: 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)phenol
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI: InChI=1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChIKey: GSOYMOAPJZYXTB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 67185
CAS Number: 128-38-1
TTD ID: D0C3SL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

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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
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Carbonic anhydrase inhibitors. Inhibition of human erythrocyte isozymes I and II with a series of antioxidant phenols. Bioorg Med Chem. 2009 Apr 15;17(8):3207-11.