O-Methyl Meloxicam

ID: ALA4577907

Cas Number: 1391051-96-9

PubChem CID: 23331598

Max Phase: Preclinical

Molecular Formula: C15H15N3O4S2

Molecular Weight: 365.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=C(C(=O)Nc2ncc(C)s2)N(C)S(=O)(=O)c2ccccc21

Standard InChI:  InChI=1S/C15H15N3O4S2/c1-9-8-16-15(23-9)17-14(19)12-13(22-3)10-6-4-5-7-11(10)24(20,21)18(12)2/h4-8H,1-3H3,(H,16,17,19)

Standard InChI Key:  RTUDJLQLPHEBEE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   15.8712  -13.0642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5958  -13.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5958  -14.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8712  -14.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3080  -14.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590  -13.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1549  -14.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7323  -14.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0201  -14.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8196  -15.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901  -14.4011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2835  -12.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4589  -12.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6276  -15.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0399  -15.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3080  -15.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8712  -15.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3080  -13.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4427  -14.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4427  -13.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8562  -14.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306  -14.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306  -13.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1571  -15.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  7  1  0
  5  3  1  0
  6  1  1  0
  7  6  1  0
  8  9  1  0
  9  5  1  0
 10  8  2  0
 11  8  1  0
 12  1  2  0
 13  1  2  0
 14 10  1  0
 15 11  1  0
 16  5  2  0
 17  4  1  0
 18  2  1  0
 19  7  2  0
 20  6  2  0
 21 15  1  0
 22 23  2  0
 23 20  1  0
  4  3  2  0
 19 22  1  0
 14 15  2  0
 17 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4577907

   O-Methylmeloxicam

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: 365.44

Molecular Weight (Monoisotopic): 365.0504

AlogP: 2.04

#Rotatable Bonds: 3

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.75

CX Basic pKa: 0.47

CX LogP: 1.71

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -1.40

References

1. Dargó G, Bajusz D, Simon K, Müller J, Balogh GT..  (2020)  Human Serum Albumin Binding in a Vial: A Novel UV-pH Titration Method To Assist Drug Design.,  63  (4): [PMID:31995375] [10.1021/acs.jmedchem.0c00046]

Source

Source(1):

• Scientific Literature