7-methoxy-2H-benzo[b][1,4]thiazine-3-amine

ID: ALA2271743

PubChem CID: 820030

Max Phase: Preclinical

Molecular Formula: C9H10N2OS

Molecular Weight: 194.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)SCC(N)=N2

Standard InChI:  InChI=1S/C9H10N2OS/c1-12-6-2-3-7-8(4-6)13-5-9(10)11-7/h2-4H,5H2,1H3,(H2,10,11)

Standard InChI Key:  NIUQTDFBHDZETA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   11.7054  -11.1372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4145  -10.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4145   -9.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7054   -9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -9.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963  -10.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194   -9.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8285   -9.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8285  -10.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872   -9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5335  -11.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2426  -10.7286    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  2  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
  3  7  2  0
  5 11  1  0
 12 13  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271743

   7-METHOXY-2H-BENZO[B][1,4]THIAZINE-3-AMINE

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: 194.26

Molecular Weight (Monoisotopic): 194.0514

AlogP: 1.79

#Rotatable Bonds: 1

Polar Surface Area: 47.61

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 0.95

CX LogD: -0.79

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.74

Np Likeness Score: -0.53

References

1. Zhang J, Zhao L, Zhang J, Han R, Li S, Yuan Y, Wan J, Xiao W, Liu D..  (2010)  Optimised expression and spectral analysis of the target enzyme CYP51 from Penicillium digitatum with possible new DMI fungicides.,  66  (12): [PMID:20824690] [10.1002/ps.2021]

Source

Source(1):

• Scientific Literature