Details of the Drug

General Information of Drug (ID: DMTH3BW)

Drug Name

5-Naphthalen-2-yl-oxazole

Synonyms

143659-20-5; 5-(naphthalen-2-yl)-1,3-oxazole; 5-(2-naphthalenyl)Oxazole; 5-(Naphthalen-2-yl)oxazole; Oxazole,5-(2-naphthalenyl)-; 5-(2-naphthyl)-1,3-oxazole; 5-(2-Naphthyl)oxazole; ACMC-1C0FI; 5-(2-naph-thyl-)oxazol; SCHEMBL4500585; BDBM8928; CHEMBL193653; 5-Naphth-2-yl-1,3-oxazole; CTK4C3747; DTXSID10460853; MolPort-001-758-948; UQGCSVOKHFBQIP-UHFFFAOYSA-N; oxazole-substituted naphthalene 29; KS-00001PB5; ZX-AT019030; ZINC13674492; AKOS005254941; MCULE-4854701546; OR12565; GL-1006; KB-269976; AX8104945; DB-057999

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)

195.22

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H9NO
IUPAC Name: 5-naphthalen-2-yl-1,3-oxazole
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)C3=CN=CO3
InChI: InChI=1S/C13H9NO/c1-2-4-11-7-12(6-5-10(11)3-1)13-8-14-9-15-13/h1-9H
InChIKey: UQGCSVOKHFBQIP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11275595
CAS Number: 143659-20-5
TTD ID: D0L8KL

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]

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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
Steroid 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Heteroaryl-substituted naphthalenes and structurally modified derivatives: selective inhibitors of CYP11B2 for the treatment of congestive heart fa... J Med Chem. 2005 Oct 20;48(21):6632-42.