ethyl 2-(3-(2,6-dimethylphenyl)ureido)acetate

ID: ALA4764240

PubChem CID: 4987937

Max Phase: Preclinical

Molecular Formula: C13H18N2O3

Molecular Weight: 250.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CNC(=O)Nc1c(C)cccc1C

Standard InChI:  InChI=1S/C13H18N2O3/c1-4-18-11(16)8-14-13(17)15-12-9(2)6-5-7-10(12)3/h5-7H,4,8H2,1-3H3,(H2,14,15,17)

Standard InChI Key:  ZLKXVTFVVBQGOS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.5194  -18.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202  -17.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053  -17.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900  -17.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943  -18.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099  -19.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352  -19.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494  -18.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652  -19.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479  -17.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795  -18.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912  -19.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8055  -18.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927  -20.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212  -19.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355  -18.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352  -17.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141  -20.0093    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
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
  6 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764240

   Ethyl 2-[(2,6-dimethylphenyl)carbamoylamino]acetate

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: 250.30

Molecular Weight (Monoisotopic): 250.1317

AlogP: 1.99

#Rotatable Bonds: 4

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.90

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.64

References

1. Harrison D,Boutard N,Brzozka K,Bugaj M,Chmielewski S,Cierpich A,Doedens JR,Fabritius CRY,Gabel CA,Galezowski M,Kowalczyk P,Levenets O,Mroczkowska M,Palica K,Porter RA,Schultz D,Sowinska M,Topolnicki G,Urbanski P,Woyciechowski J,Watt AP.  (2020)  Discovery of a series of ester-substituted NLRP3 inflammasome inhibitors.,  30  (23): [PMID:32956781] [10.1016/j.bmcl.2020.127560]

Source

Source(1):

• Scientific Literature