7-chloro-5-(o-toluyl)-3,5-dihydropyrido[2,3-e][1,4]thiazepin-2(1H)-one

ID: ALA3763932

PubChem CID: 127041830

Max Phase: Preclinical

Molecular Formula: C15H13ClN2OS

Molecular Weight: 304.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21

Standard InChI:  InChI=1S/C15H13ClN2OS/c1-9-4-2-3-5-11(9)14-12-6-10(16)7-17-15(12)18-13(19)8-20-14/h2-7,14H,8H2,1H3,(H,17,18,19)

Standard InChI Key:  KTITVYVDHXRUGD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.2325   -1.4158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    2.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -5.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -5.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -4.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.3662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -4.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 11  2  0
  6  8  2  0
  3 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
  7 13  1  0
  9 19  1  0
 14 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3763932

   ---

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: 304.80

Molecular Weight (Monoisotopic): 304.0437

AlogP: 3.82

#Rotatable Bonds: 1

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.77

CX Basic pKa: 1.83

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -0.99

References

1. Martínez-Sanz FJ, Lajarín-Cuesta R, González-Lafuente L, Moreno-Ortega AJ, Punzón E, Cano-Abad MF, de los Ríos C..  (2016)  Neuroprotective profile of pyridothiazepines with blocking activity of the mitochondrial Na(+)/Ca(2+) exchanger.,  109  [PMID:26774037] [10.1016/j.ejmech.2015.12.043]

Source

Source(1):

• Scientific Literature