Details of the Drug

General Information of Drug (ID: DMTWLG8)

Drug Name

MLN-977

Synonyms

CHEMBL73148; CMI977; LDP-977; SCHEMBL16932371; LDP 977; CMI 977; HY-U00260; BDBM50144621; CS-7474; 175212-04-1; UNII-VNR0T3Q498 component YANONWCPCKIWEC-CABCVRRESA-N; N-(4-{(2S,5S)-5-[(4-fluorophenoxy)methyl]tetrahydrofuran-2-yl}but-3-ynyl)-N-hydroxyurea; Urea, N-(4-((2S,5S)-5-((4-fluorophenoxy)methyl)tetrahydro-2-furanyl)-3-butyn-1-yl)-N-hydroxy-

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

322.33

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H19FN2O4
IUPAC Name: 1-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
Canonical SMILES: C1C[C@H](O[C@@H]1COC2=CC=C(C=C2)F)C#CCCN(C(=O)N)O
InChI: InChI=1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/t14-,15+/m1/s1
InChIKey: YANONWCPCKIWEC-CABCVRRESA-N

Cross-matching ID

PubChem CID: 9905233
CAS Number: 175212-04-1
UNII: VNR0T3Q498
DrugBank ID: DB05431
TTD ID: D0P1TZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[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

Chronic obstructive pulmonary disease

ICD Disease Classification

CA22

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007577)
2	Inflammation, Cancer and Oxidative Lipoxygenase Activity are Intimately Linked. Cancers (Basel) 2014 September; 6(3): 1500-1521.