rac-7-(2-Fluoro-3-(trifluoromethyl)benzyl)-3-(2-(hydroxymethyl)-cyclopropyl)-2-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one

ID: ALA3800605

Chembl Id: CHEMBL3800605

PubChem CID: 127046683

Max Phase: Preclinical

Molecular Formula: C19H16F4N2O2S

Molecular Weight: 412.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n2c1C1CC1CO

Standard InChI:  InChI=1S/C19H16F4N2O2S/c1-9-17(13-6-11(13)8-26)25-15(27)7-12(24-18(25)28-9)5-10-3-2-4-14(16(10)20)19(21,22)23/h2-4,7,11,13,26H,5-6,8H2,1H3

Standard InChI Key:  CEYYRHMGNJNJEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800605

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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

Calculated Properties

Molecular Weight: 412.41

Molecular Weight (Monoisotopic): 412.0869

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 54.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -0.81

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