7-((5-Chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-3-((1R,2R)-2-(hydroxymethyl)cyclopropyl)-2-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one

ID: ALA3800556

Chembl Id: CHEMBL3800556

PubChem CID: 127045913

Max Phase: Preclinical

Molecular Formula: C16H14ClF3N4O2S

Molecular Weight: 418.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO

Standard InChI:  InChI=1S/C16H14ClF3N4O2S/c1-7-14(10-2-8(10)6-25)24-13(26)3-9(21-15(24)27-7)5-23-12(17)4-11(22-23)16(18,19)20/h3-4,8,10,25H,2,5-6H2,1H3/t8-,10+/m0/s1

Standard InChI Key:  BEMABQWYNJVTRG-WCBMZHEXSA-N

Alternative Forms

1. Parent:

   

   ALA3800556

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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: 418.83

Molecular Weight (Monoisotopic): 418.0478

AlogP: 3.08

#Rotatable Bonds: 4

Polar Surface Area: 72.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.17

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