ethyl 2-(3-benzhydrylureido)acetate

ID: ALA4741383

PubChem CID: 21659776

Max Phase: Preclinical

Molecular Formula: C18H20N2O3

Molecular Weight: 312.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CNC(=O)NC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C18H20N2O3/c1-2-23-16(21)13-19-18(22)20-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3,(H2,19,20,22)

Standard InChI Key:  ZGFKSNVTMHQTJZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   28.4223  -19.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1374  -20.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8511  -19.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5662  -20.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8496  -19.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2798  -19.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9949  -20.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7086  -19.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9964  -21.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4237  -20.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1332  -19.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7127  -20.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4208  -19.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009  -19.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2877  -20.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2888  -21.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0090  -21.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7193  -21.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1374  -18.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1362  -17.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4206  -17.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7087  -17.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7134  -18.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741383

   Ethyl 2-(benzhydrylcarbamoylamino)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: 312.37

Molecular Weight (Monoisotopic): 312.1474

AlogP: 2.64

#Rotatable Bonds: 6

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: ┄

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.21

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