2-Hydroxyaminomethyl-4H-benzo[1,4]thiazin-3-one

ID: ALA34987

PubChem CID: 44283051

Max Phase: Preclinical

Molecular Formula: C9H10N2O2S

Molecular Weight: 210.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccccc2SC1CNO

Standard InChI:  InChI=1S/C9H10N2O2S/c12-9-8(5-10-13)14-7-4-2-1-3-6(7)11-9/h1-4,8,10,13H,5H2,(H,11,12)

Standard InChI Key:  KNBSCUOXGRMZPK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.9250   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  1  2  0
  8  4  1  0
  9  8  1  0
 10  9  1  0
 11  5  2  0
 12  6  2  0
 13 12  1  0
 14 11  1  0
  5  6  1  0
 14 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA34987

   2-Hydroxyaminomethyl-4H-benzo[1,4]thiazin-3-one

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: 210.26

Molecular Weight (Monoisotopic): 210.0463

AlogP: 1.08

#Rotatable Bonds: 2

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.53

CX Basic pKa: 3.49

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.64

Np Likeness Score: -0.72

References

1. Molteni V, He X, Nabakka J, Yang K, Kreusch A, Gordon P, Bursulaya B, Warner I, Shin T, Biorac T, Ryder NS, Goldberg R, Doughty J, He Y..  (2004)  Identification of novel potent bicyclic peptide deformylase inhibitors.,  14  (6): [PMID:15006385] [10.1016/j.bmcl.2004.01.014]

Source

Source(1):

• Scientific Literature