5-cyclopropyl-1-ethyl-1-methylfuro[3,4-c]pyridine-3,4(1H,5H)-dione

ID: ALA4777624

PubChem CID: 162643958

Max Phase: Preclinical

Molecular Formula: C13H15NO3

Molecular Weight: 233.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC1(C)OC(=O)c2c1ccn(C1CC1)c2=O

Standard InChI:  InChI=1S/C13H15NO3/c1-3-13(2)9-6-7-14(8-4-5-8)11(15)10(9)12(16)17-13/h6-8H,3-5H2,1-2H3

Standard InChI Key:  HFZWWIBQCMTIMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    8.1637   -8.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710   -8.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -8.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -7.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -6.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -5.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9437   -7.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9437   -7.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666   -6.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6862   -7.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141   -6.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573   -7.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0662   -6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8822   -6.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756   -5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -8.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -9.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  8  5  1  0
  7  3  1  0
  3  4  2  0
  4 12  1  0
 12  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  7  1  0
  9 11  2  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
  1 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777624

   ---

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: 233.27

Molecular Weight (Monoisotopic): 233.1052

AlogP: 1.98

#Rotatable Bonds: 2

Polar Surface Area: 48.30

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: 0.50

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