ID: ALA3799213

Max Phase: Preclinical

Molecular Formula: C16H8ClF6N5OS

Molecular Weight: 467.78

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12

Standard InChI: InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1

Standard InChI Key: FTIBNGABJNFFAI-POYBYMJQSA-N

Associated Targets(Human)

Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities

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

Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities

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

Glutamate receptor ionotropic, AMPA 2 847 Activities

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

Ionotropic glutamate receptor NMDA 1/2C 19 Activities

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

Ionotropic glutamate receptor NMDA 1/2D 23 Activities

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

Associated Targets(non-human)

MDCK 10148 Activities

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

Brain 4203 Activities

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

Mus musculus 284745 Activities

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

Plasma 6361 Activities

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

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

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

Properties

Molecular Weight: 467.78	Molecular Weight (Monoisotopic): 467.0042	AlogP: 4.32	#Rotatable Bonds: 3
Polar Surface Area: 75.98	Molecular Species: NEUTRAL	HBA: 7	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 3.33	CX LogD: 3.33
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.54	Np Likeness Score: -1.45

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]