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

ID: ALA3799233

Chembl Id: CHEMBL3799233

PubChem CID: 127046497

Max Phase: Preclinical

Molecular Formula: C19H22F3N5O3S

Molecular Weight: 457.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3OCC(C)C)cc(=O)n12

Standard InChI:  InChI=1S/C19H22F3N5O3S/c1-5-23-17(29)16-11(4)31-18-24-12(6-14(28)27(16)18)8-26-15(30-9-10(2)3)7-13(25-26)19(20,21)22/h6-7,10H,5,8-9H2,1-4H3,(H,23,29)

Standard InChI Key:  OEDOJMYEKVJGER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799233

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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: 457.48

Molecular Weight (Monoisotopic): 457.1395

AlogP: 3.11

#Rotatable Bonds: 7

Polar Surface Area: 90.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.52

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.84

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