Details of the Drug

General Information of Drug (ID: DM6DSNI)

Drug Name

4'-(2-methyl-1-(pyridin-4-yl)propyl)biphenyl-3-ol

Synonyms

CHEMBL1172559; SCHEMBL18770344; BDBM50322796

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)

303.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H21NO
IUPAC Name: 3-[4-(2-methyl-1-pyridin-4-ylpropyl)phenyl]phenol
Canonical SMILES: CC(C)C(C1=CC=C(C=C1)C2=CC(=CC=C2)O)C3=CC=NC=C3
InChI: InChI=1S/C21H21NO/c1-15(2)21(18-10-12-22-13-11-18)17-8-6-16(7-9-17)19-4-3-5-20(23)14-19/h3-15,21,23H,1-2H3
InChIKey: YNPHCSJZYQIGGU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_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
Steroid 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

Molecular Expression Atlas (MEA)

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References

1	Isopropylidene substitution increases activity and selectivity of biphenylmethylene 4-pyridine type CYP17 inhibitors. J Med Chem. 2010 Jul 8;53(13):5049-53.