Details of the Drug

General Information of Drug (ID: DMI7YAQ)

Drug Name

4-[5-Bromo-indan-(1E)-ylidenemethyl]-pyridine

Synonyms

(4-Pyridylmethylene)indane 10a; CHEMBL366773; BDBM8620; AC1O7063; 4-[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)methyl]pyridine

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): 0

Molecular Weight (mw)

286.17

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H12BrN
IUPAC Name: 4-[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)methyl]pyridine
Canonical SMILES: C1C/C(=C\\C2=CC=NC=C2)/C3=C1C=C(C=C3)Br
InChI: InChI=1S/C15H12BrN/c16-14-3-4-15-12(1-2-13(15)10-14)9-11-5-7-17-8-6-11/h3-10H,1-2H2/b12-9+
InChIKey: MNQUPNOEJZVKRD-FMIVXFBMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_HUMAN	Inhibitor	[1]
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 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

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References

1	Synthesis and evaluation of (pyridylmethylene)tetrahydronaphthalenes/-indanes and structurally modified derivatives: potent and selective inhibitor... J Med Chem. 2005 Mar 10;48(5):1563-75.