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Compounds
ALA2165196

(R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4-(2-fluoroethoxy)-2,5-dimethylphenylamino)pyrazin-2(1H)-one

ID: ALA2165196

Chembl Id: CHEMBL2165196

PubChem CID: 71456930

Max Phase: Preclinical

Molecular Formula: C20H25ClFN3O3

Molecular Weight: 409.89

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OCCF)cc2C)c1=O

Standard InChI: InChI=1S/C20H25ClFN3O3/c1-12-9-17(28-7-6-22)13(2)8-15(12)23-19-20(26)25(10-18(21)24-19)16(11-27-3)14-4-5-14/h8-10,14,16H,4-7,11H2,1-3H3,(H,23,24)/t16-/m0/s1

Standard InChI Key: UDVJEHYWSILYSV-INIZCTEOSA-N

Alternative Forms

Parent:

ALA2165196
5-chloro-1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[4-(2-fluoroethoxy)-2,5-dimethylanilino]pyrazin-2-one
Alternative Forms:

ALA2165196
5-chloro-1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[4-(2-(18F)fluoranylethoxy)-2,5-dimethylanilino]pyrazin-2-one

Associated Targets(Human)

Liver microsomes (16955 Activities)

Explore this target

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

Associated Targets(non-human)

Liver microsomes (8692 Activities)

Explore this target

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

Crhr1 Corticotropin releasing factor receptor 1 (741 Activities)

Discover Target: Crhr1

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: 409.89	Molecular Weight (Monoisotopic): 409.1568	AlogP: 4.20	#Rotatable Bonds: 9
Polar Surface Area: 65.38	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 1.12	CX LogP: 3.77	CX LogD: 3.77
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.67	Np Likeness Score: -0.85

References

1. Deskus JA, Dischino DD, Mattson RJ, Ditta JL, Parker MF, Denhart DJ, Zuev D, Huang H, Hartz RA, Ahuja VT, Wong H, Mattson GK, Molski TF, Grace JE, Zueva L, Nielsen JM, Dulac H, Li YW, Guaraldi M, Azure M, Onthank D, Hayes M, Wexler E, McDonald J, Lodge NJ, Bronson JJ, Macor JE.. (2012) [18F](R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4-(2-fluoroethoxy)-2,5-dimethyl phenylamino)pyrazin-2(1H)-one: introduction of N3-phenylpyrazinones as potential CRF-R1 PET imaging agents., 22 (21): [PMID:23010264] [10.1016/j.bmcl.2012.08.112]

Source

Source(1):

Scientific Literature