N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboxamide

ID: ALA5273586

Max Phase: Preclinical

Molecular Formula: C13H19N3O2

Molecular Weight: 249.31

Names and Identifiers

Canonical SMILES:  CCNC(=O)N1CCN(c2ccccc2O)CC1

Standard InChI:  InChI=1S/C13H19N3O2/c1-2-14-13(18)16-9-7-15(8-10-16)11-5-3-4-6-12(11)17/h3-6,17H,2,7-10H2,1H3,(H,14,18)

Standard InChI Key:  SFUNLUNLLGMENW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8878   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -0.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -0.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  7  5  1  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  7 12  1  0
 12 11  1  0
  4 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273586

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 249.31

Molecular Weight (Monoisotopic): 249.1477

AlogP: 1.24

#Rotatable Bonds: 2

Polar Surface Area: 55.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.20

CX Basic pKa: 2.33

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.52

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature