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Compounds
ALA3799657

7-((Ethyl(4-fluorophenyl)amino)methyl)-3-((1R,2R)-2-(hydroxymethyl)cyclopropyl)-2-methyl-5H-thiazolo[3,2-a]-pyrimidin-5-one

ID: ALA3799657

Chembl Id: CHEMBL3799657

PubChem CID: 118010141

Max Phase: Preclinical

Molecular Formula: C20H22FN3O2S

Molecular Weight: 387.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(Cc1cc(=O)n2c([C@@H]3C[C@H]3CO)c(C)sc2n1)c1ccc(F)cc1

Standard InChI: InChI=1S/C20H22FN3O2S/c1-3-23(16-6-4-14(21)5-7-16)10-15-9-18(26)24-19(17-8-13(17)11-25)12(2)27-20(24)22-15/h4-7,9,13,17,25H,3,8,10-11H2,1-2H3/t13-,17+/m0/s1

Standard InChI Key: QJWNABRYUWESMF-SUMWQHHRSA-N

Alternative Forms

Parent:

ALA3799657
7-[(N-ethyl-4-fluoroanilino)methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Associated Targets(Human)

GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2A (719 Activities)

Discover Target: GRIN1

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

GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)

Discover Target: GRIA2

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

Associated Targets(non-human)

MDCK (10148 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: 387.48	Molecular Weight (Monoisotopic): 387.1417	AlogP: 3.33	#Rotatable Bonds: 6
Polar Surface Area: 57.84	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 2.20	CX LogP: 2.97	CX LogD: 2.97
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.70	Np Likeness Score: -1.26

References

1. Volgraf M, Sellers BD, Jiang Y, Wu G, Ly CQ, Villemure E, Pastor RM, Yuen PW, Lu A, Luo X, Liu M, Zhang S, Sun L, Fu Y, Lupardus PJ, Wallweber HJ, Liederer BM, Deshmukh G, Plise E, Tay S, Reynen P, Herrington J, Gustafson A, Liu Y, Dirksen A, Dietz MG, Liu Y, Wang TM, Hanson JE, Hackos D, Scearce-Levie K, Schwarz JB.. (2016) Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design., 59 (6): [PMID:26919761] [10.1021/acs.jmedchem.5b02010]

Source

Source(1):

Scientific Literature