SID4261175

ID: ALA1488141

Cas Number: 638153-24-9

PubChem CID: 892458

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C20H20N2O3/c23-20(19-13-16-3-1-2-4-18(16)25-19)21-17-7-5-15(6-8-17)14-22-9-11-24-12-10-22/h1-8,13H,9-12,14H2,(H,21,23)

Standard InChI Key:  RUOGEMGNXBJZMR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.4630   -1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    2.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -0.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    0.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -1.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  1  0
  2 10  2  0
  3 24  1  0
  3 25  1  0
  4 10  1  0
  4 13  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6  9  2  0
  6 10  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  8 12  2  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
 14 21  1  0
 15 16  2  0
 17 19  1  0
 18 20  2  0
 22 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1488141

   N-[4-(morpholin-4-ylmethyl)phenyl]-1-benzofuran-2-carboxamide

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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 3.52

#Rotatable Bonds: 4

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.76

CX LogP: 2.87

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays