Details of the Drug

General Information of Drug (ID: DM7W0JE)

Drug Name

LEO 124249

Synonyms

delgocitinib; Delgocitinib; UNII-9L0Q8KK220; JTE-052; 9L0Q8KK220; 1263774-59-9; Delgocitinib [USAN]; Delgocitinib (JAN/USAN); JTE052; JTE-052A; GTPL9619; SCHEMBL12547007; LEO 124249A; HY-109053; CS-0031558; D11046; 1,6-Diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-beta-oxo-6-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3S,4R)-; 3-((3S,4R)-3-methyl-6-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1,6-diazaspiro(3.4)octan-1-yl)-3-oxopropanenitrile

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1], [2]
Eczema	EA80-EA89	Phase 2	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

310.35

Topological Polar Surface Area (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H18N6O
IUPAC Name: 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
Canonical SMILES: C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
InChI: InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
InChIKey: LOWWYYZBZNSPDT-ZBEGNZNMSA-N

Cross-matching ID

PubChem CID: 50914062
CAS Number: 1263774-59-9
TTD ID: D05UGH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase (PTK)	TTJSQEF	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	Inhibitors of JAK-family kinases: an update on the patent literature 2013-2015, part 1.Expert Opin Ther Pat. 2017 Feb;27(2):127-143.