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Compounds
ALA4172962

1-methylcyclopropyl 9-(5-fluoro-6-(2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenylamino)pyrimidin-4-yloxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

ID: ALA4172962

Chembl Id: CHEMBL4172962

PubChem CID: 68036951

Max Phase: Preclinical

Molecular Formula: C24H25F2N7O4

Molecular Weight: 513.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(-n4cncn4)cc3F)c2F)CC1

Standard InChI: InChI=1S/C24H25F2N7O4/c1-24(4-5-24)37-23(34)32-7-14-9-35-10-15(8-32)20(14)36-22-19(26)21(28-12-29-22)31-18-3-2-16(6-17(18)25)33-13-27-11-30-33/h2-3,6,11-15,20H,4-5,7-10H2,1H3,(H,28,29,31)

Standard InChI Key: AFFLSSIXCBCWOQ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4172962
(1-Methylcyclopropyl) 9-[5-fluoro-6-[2-fluoro-4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

Associated Targets(Human)

GPR119 Tclin Glucose-dependent insulinotropic receptor (4762 Activities)

Discover Target: GPR119

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Gpr119 Glucose-dependent insulinotropic receptor (559 Activities)

Discover Target: Gpr119

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 513.51	Molecular Weight (Monoisotopic): 513.1936	AlogP: 3.09	#Rotatable Bonds: 6
Polar Surface Area: 116.52	Molecular Species: NEUTRAL	HBA: 10	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.54	CX Basic pKa: 2.60	CX LogP: 2.59	CX LogD: 2.59
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.53	Np Likeness Score: -0.99

References

1. Neelamkavil SF, Stamford AW, Kowalski T, Biswas D, Boyle C, Chackalamannil S, Xia Y, Jayne C, Neustadt B, Hao J, Liu H, Dai X, Baker H, Hawes B, O'Neill K, Tang H, Greenlee WJ.. (2018) Discovery of MK-8282 as a Potent G-Protein-Coupled Receptor 119 Agonist for the Treatment of Type 2 Diabetes., 9 (5): [PMID:29795759] [10.1021/acsmedchemlett.8b00073]

Source

Source(1):

Scientific Literature