5,6-dimethyl-8-(2-methylpyridin-3-yl)imidazo[1,5-a]thiazolo[5,4-e]pyrazine

ID: ALA4535938

PubChem CID: 73334611

Max Phase: Preclinical

Molecular Formula: C15H13N5S

Molecular Weight: 295.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncccc1-c1nc(C)c2c(C)nc3scnc3n12

Standard InChI:  InChI=1S/C15H13N5S/c1-8-11(5-4-6-16-8)13-18-9(2)12-10(3)19-15-14(20(12)13)17-7-21-15/h4-7H,1-3H3

Standard InChI Key:  XHLYFHVQEGXZIF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.3414  -14.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466  -14.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538  -14.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361  -14.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361  -13.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546  -13.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715  -13.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546  -14.3566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414  -12.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475  -13.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588  -12.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304  -11.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163  -12.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571  -12.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092  -11.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240  -10.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -9.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -9.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896  -10.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980  -11.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910  -12.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0
  4  1  1  0
  1  2  2  0
  2 10  1  0
  2  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 11 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535938

   8,10-Dimethyl-12-(2-methylpyridin-3-yl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.37

Molecular Weight (Monoisotopic): 295.0892

AlogP: 3.33

#Rotatable Bonds: 1

Polar Surface Area: 55.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.61

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.02

References

1. Geneste H, Drescher K, Jakob C, Laplanche L, Ochse M, Torrent M..  (2019)  Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.,  29  (3): [PMID:30587449] [10.1016/j.bmcl.2018.12.029]

Source

Source(1):

• Scientific Literature