(R)-methyl 2-(3-(1,2,3,5,6,7-hexahydros-indacen-4-yl)ureido)-3-(pyridin-4-yl)propanoate

ID: ALA4740907

PubChem CID: 162646472

Max Phase: Preclinical

Molecular Formula: C22H25N3O3

Molecular Weight: 379.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H](Cc1ccncc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2

Standard InChI:  InChI=1S/C22H25N3O3/c1-28-21(26)19(12-14-8-10-23-11-9-14)24-22(27)25-20-17-6-2-4-15(17)13-16-5-3-7-18(16)20/h8-11,13,19H,2-7,12H2,1H3,(H2,24,25,27)/t19-/m1/s1

Standard InChI Key:  MZTJVRQNYZSTAD-LJQANCHMSA-N

Molfile:  

 
     RDKit          2D

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   38.5542  -11.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9436  -12.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.2600   -9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.8413  -10.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5549  -10.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2710  -10.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9841  -10.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9830   -9.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2629   -9.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5526   -9.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740907

   ---

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: 379.46

Molecular Weight (Monoisotopic): 379.1896

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 5.05

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.52

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