2-amino-N-(2-phenoxyphenyl)acetamide

ID: ALA3588909

PubChem CID: 770500

Max Phase: Preclinical

Molecular Formula: C14H14N2O2

Molecular Weight: 242.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCC(=O)Nc1ccccc1Oc1ccccc1

Standard InChI:  InChI=1S/C14H14N2O2/c15-10-14(17)16-12-8-4-5-9-13(12)18-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17)

Standard InChI Key:  IEROOQILFMDTCS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    1.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -5.8487    0.0000 N   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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3588909

   2-amino-N-(2-phenoxyphenyl)acetamide

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: 242.28

Molecular Weight (Monoisotopic): 242.1055

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.91

CX Basic pKa: 7.98

CX LogP: 1.79

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.19

References

1. Szőllősi E, Bobok A, Kiss L, Vass M, Kurkó D, Kolok S, Visegrády A, Keserű GM..  (2015)  Cell-based and virtual fragment screening for adrenergic α2C receptor agonists.,  23  (14): [PMID:25648685] [10.1016/j.bmc.2015.01.013]

Source

Source(1):

• Scientific Literature