1-(1,2,3,5,6,7-hexahydros-indacen-4-yl)-3-((5-methyl-1,3,4-oxadiazol-2-yl)methyl)urea

ID: ALA4744580

PubChem CID: 162649037

Max Phase: Preclinical

Molecular Formula: C17H20N4O2

Molecular Weight: 312.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc(CNC(=O)Nc2c3c(cc4c2CCC4)CCC3)o1

Standard InChI:  InChI=1S/C17H20N4O2/c1-10-20-21-15(23-10)9-18-17(22)19-16-13-6-2-4-11(13)8-12-5-3-7-14(12)16/h8H,2-7,9H2,1H3,(H2,18,19,22)

Standard InChI Key:  PMIBBIMTFQHPOH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   26.9799   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4099   -2.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6935   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9790   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3684   -3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7056   -4.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5245   -4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1251   -3.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8387   -2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5539   -3.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8371   -2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6917   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4065   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0201   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6847   -0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8638   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2675   -2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9827   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0694   -4.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8767   -4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2878   -3.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7346   -2.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2137   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  3  2  2  0
  2 13  1  0
 12  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744580

   ---

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): 312.1586

AlogP: 2.68

#Rotatable Bonds: 3

Polar Surface Area: 80.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -1.40

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