N-cyclopropyl-4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-3-carboxamide

ID: ALA4755999

PubChem CID: 155394896

Max Phase: Preclinical

Molecular Formula: C14H19NO3

Molecular Weight: 249.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)NC2CC2)C(=O)OC12CCCCC2

Standard InChI:  InChI=1S/C14H19NO3/c1-9-11(12(16)15-10-5-6-10)13(17)18-14(9)7-3-2-4-8-14/h10H,2-8H2,1H3,(H,15,16)

Standard InChI Key:  NIMPVTMUGZONIB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.6290   -5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -5.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -6.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -7.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -5.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -3.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -5.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -4.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -5.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -4.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  8  1  0
 10  7  1  0
 15  8  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1 10  1  0
 12 14  2  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755999

   ---

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: 249.31

Molecular Weight (Monoisotopic): 249.1365

AlogP: 1.84

#Rotatable Bonds: 2

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: 0.05

References

1. Hayek S,Pietrancosta N,Hovhannisyan AA,Alves de Sousa R,Bekaddour N,Ermellino L,Tramontano E,Arnould S,Sardet C,Dairou J,Diaz O,Lotteau V,Nisole S,Melikyan G,Herbeuval JP,Vidalain PO.  (2020)  Cerpegin-derived furo[3,4-c]pyridine-3,4(1H,5H)-diones enhance cellular response to interferons by de novo pyrimidine biosynthesis inhibition.,  186  [PMID:31740051] [10.1016/j.ejmech.2019.111855]

Source

Source(1):

• Scientific Literature