SID847223

ID: ALA2145169

PubChem CID: 649623

Max Phase: Preclinical

Molecular Formula: C19H19N3O3

Molecular Weight: 337.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)cc1

Standard InChI:  InChI=1S/C19H19N3O3/c1-2-13-3-5-14(6-4-13)21-19-20-12-18(23)22(19)15-7-8-16-17(11-15)25-10-9-24-16/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)

Standard InChI Key:  RRKYHVNHJUXEAO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2964    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    3.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640    1.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8341   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7144   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5296   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2601   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1548   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 17  1  0
  2 12  1  0
  2 18  1  0
  3  9  2  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  8  2  0
  5 14  1  0
  6  8  1  0
  6 16  1  0
  7 11  1  0
  7 13  2  0
  9 14  1  0
 10 11  2  0
 10 12  1  0
 12 15  2  0
 13 15  1  0
 16 19  2  0
 16 20  1  0
 17 18  1  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145169

   3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one

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: 337.38

Molecular Weight (Monoisotopic): 337.1426

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 63.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.05

CX Basic pKa: 3.40

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.94

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays