N-[(4-methoxy-2-methylphenylcarbamoyl)methyl]-2-phenoxyacetamide

ID: ALA4457486

PubChem CID: 71696074

Max Phase: Preclinical

Molecular Formula: C18H20N2O4

Molecular Weight: 328.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CNC(=O)COc2ccccc2)c(C)c1

Standard InChI:  InChI=1S/C18H20N2O4/c1-13-10-15(23-2)8-9-16(13)20-17(21)11-19-18(22)12-24-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,22)(H,20,21)

Standard InChI Key:  QSXUEWZNGDIPJY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.5227   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -3.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701   -3.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -4.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3085   -3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973   -2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089   -4.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208   -1.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 17 22  1  0
 19 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4457486

   N-(4-methoxy-2-methylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide

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: 328.37

Molecular Weight (Monoisotopic): 328.1423

AlogP: 2.14

#Rotatable Bonds: 7

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.28

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.69

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data