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Compounds
ALA3799694

7-((5-Chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-N-ethyl-2-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-3-carboxamide

ID: ALA3799694

Chembl Id: CHEMBL3799694

PubChem CID: 118017739

Max Phase: Preclinical

Molecular Formula: C15H13ClF3N5O2S

Molecular Weight: 419.82

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12

Standard InChI: InChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,20,26)

Standard InChI Key: MQDBLHZAPZLITE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3799694
7-[[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

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: 419.82	Molecular Weight (Monoisotopic): 419.0431	AlogP: 2.73	#Rotatable Bonds: 4
Polar Surface Area: 81.29	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 2.22	CX LogD: 2.22
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.70	Np Likeness Score: -2.08

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]
2. Villemure E, Volgraf M, Jiang Y, Wu G, Ly CQ, Yuen PW, Lu A, Luo X, Liu M, Zhang S, Lupardus PJ, Wallweber HJ, Liederer BM, Deshmukh G, Plise E, Tay S, Wang TM, Hanson JE, Hackos DH, Scearce-Levie K, Schwarz JB, Sellers BD.. (2017) GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile., 8 (1): [PMID:28105280] [10.1021/acsmedchemlett.6b00388]

Source

Source(1):

Scientific Literature