Details of the Drug

General Information of Drug (ID: DM2KCIP)

Drug Name

GSK3179106

Synonyms

RET Kinase inhibitor 1; SCHEMBL16055027; CHEMBL3355009; IDXKJSSOUXWLDB-UHFFFAOYSA-N; CS-7799; HY-100459; 1627856-64-7; 2-(4-(4-ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)acetamide

Indication

Disease Entry	ICD 11	Status	REF
Inflammatory bowel disease	DD72	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

467.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C22H21F4N3O4
IUPAC Name: 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
Canonical SMILES: CCOC1=CC(=O)NC=C1C2=CC(=C(C=C2)CC(=O)NC3=NOC(=C3)C(C)(C)C(F)(F)F)F
InChI: InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31)
InChIKey: IDXKJSSOUXWLDB-UHFFFAOYSA-N