Details of the Drug

General Information of Drug (ID: DM70TKB)

Drug Name

zoxazolamine

Synonyms

Zoxazolamine; 61-80-3; 2-Amino-5-chlorobenzoxazole; 5-chlorobenzo[d]oxazol-2-amine; 5-Chloro-1,3-benzoxazol-2-amine; Flexin; 2-Benzoxazolamine, 5-chloro-; Contrazole; Deflexol; Flexilon; Zoxamin; Zoxine; USAF MA-12; McN-485; 5-Chloro-2-benzoxazolamine; Zossazolamina [DCIT]; C7H5ClN2O; Zoxazolaminum [INN-Latin]; Zoxazolamina [INN-Spanish]; NSC 24995; UNII-9DOW362Q29; BENZOXAZOLE, 2-AMINO-5-CHLORO-; CHEBI:35053; EINECS 200-519-4; MLS002639033; AI3-63120; YGCODSQDUUUKIV-UHFFFAOYSA-N; 9DOW362Q29; 2-Amino-5-chlorobenzoxazole, 97%

Indication

Disease Entry	ICD 11	Status	REF
Multiple myeloma	2A83	Terminated	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

168.58

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C7H5ClN2O
IUPAC Name: 5-chloro-1,3-benzoxazol-2-amine
Canonical SMILES: C1=CC2=C(C=C1Cl)N=C(O2)N
InChI: InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6103
ChEBI ID: CHEBI:35053
CAS Number: 61-80-3
TTD ID: D0N0LB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium-activated potassium channel KCa2.2 (KCNN2)	TT2T5M0	KCNN2_HUMAN	Activator	[2]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Intermediate conductance calcium-activated potassium channel protein 4 (KCNN4)	OTQKQ346	KCNN4_HUMAN	Gene/Protein Processing	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification

02 Neoplasm

Disease Class

ICD-11: 2C82 Prostate cancer

The Studied Tissue

Bone marrow

The Studied Disease

Multiple myeloma [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Calcium-activated potassium channel KCa2.2 (KCNN2)	DTT	KCNN2	5.17E-02	1.41E-02	0.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2327).
2	Modulation of recombinant small-conductance Ca(2+)-activated K(+) channels by the muscle relaxant chlorzoxazone and structurally related compounds. J Pharmacol Exp Ther. 2001 Mar;296(3):683-9.
3	Functional and molecular identification of intermediate-conductance Ca(2+)-activated K(+) channels in breast cancer cells: association with cell cycle progression. Am J Physiol Cell Physiol. 2004 Jul;287(1):C125-34. doi: 10.1152/ajpcell.00488.2003. Epub 2004 Feb 25.