Details of the Drug

General Information of Drug (ID: DMV4KOA)

Drug Name

GW642444

Synonyms

Fumagillinum; Fumagilline; Fumagilina; Fumidil; Fugillin; UNII-7OW73204U1; Amebacillin; Fugilin; CHEMBL32838; Fumagillin DCH; CHEBI:48635; Fumagillina [DCIT]; 7OW73204U1; Fumagillinum [INN-Latin]; Fumagilline [INN-French]; Fumagilina [INN-Spanish]; DSSTox_RID_79580; DSSTox_CID_20736; DSSTox_GSID_40736; Fumagillin [INN:BAN:DCF]; 2,4,6,8-Decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

486.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H33Cl2NO5
IUPAC Name: 4-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
Canonical SMILES: C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl
InChI: InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2
InChIKey: DAFYYTQWSAWIGS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 21880659
TTD ID: D0FG6M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-2 (ADRB2)	TT2CJVK	ADRB2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	4.88E-01	-0.05	-0.12
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	7.10E-01	0.06	0.09

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Radium 223 dichloride for prostate cancer treatment. Drug Des Devel Ther. 2017 Sep 6;11:2643-2651.
2	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).