Details of the Drug

General Information of Drug (ID: DMRVYKQ)

Drug Name

2,3,5,6-Tetrafluoro-4-pentafluorophenylazo-phenol

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)

360.13

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C12HF9N2O
IUPAC Name: 2,3,5,6-tetrafluoro-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenol
Canonical SMILES: C1(=C(C(=C(C(=C1F)F)O)F)F)N=NC2=C(C(=C(C(=C2F)F)F)F)F
InChI: InChI=1S/C12HF9N2O/c13-1-2(14)4(16)10(5(17)3(1)15)22-23-11-6(18)8(20)12(24)9(21)7(11)19/h24H
InChIKey: JYNSAKFWNZEUTH-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]
Steroid 5-alpha-reductase 1 (SRD5A1)	TTTU72V	S5A1_HUMAN	Inhibitor	[1]
Steroid 5-alpha-reductase 2 (SRD5A2)	TTT02K8	S5A2_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	Hydroxyperfluoroazobenzenes: novel inhibitors of enzymes of androgen biosynthesis. J Med Chem. 1990 Sep;33(9):2452-5.