SID4245926

ID: ALA1337575

PubChem CID: 3240336

Max Phase: Preclinical

Molecular Formula: C15H14N2O4

Molecular Weight: 286.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1NC(=O)c1noc2c1CCC2

Standard InChI:  InChI=1S/C15H14N2O4/c1-20-15(19)9-5-2-3-7-11(9)16-14(18)13-10-6-4-8-12(10)21-17-13/h2-3,5,7H,4,6,8H2,1H3,(H,16,18)

Standard InChI Key:  QSAGGPOKIXHHSD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.5068    4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    3.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    4.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  9  1  0
  2 10  2  0
  3 16  1  0
  3 21  1  0
  4 16  2  0
  5  8  2  0
  6 10  1  0
  6 11  1  0
  7  8  1  0
  7  9  2  0
  7 12  1  0
  8 10  1  0
  9 14  1  0
 11 13  1  0
 11 17  2  0
 12 15  1  0
 13 16  1  0
 13 18  2  0
 14 15  1  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1337575

   methyl 2-[(5,6-dihydro-4H-cyclopenta[d]isoxazol-3-ylcarbonyl)amino]benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 286.29

Molecular Weight (Monoisotopic): 286.0954

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.38

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays