SID49675053

ID: ALA1544450

PubChem CID: 7502856

Max Phase: Preclinical

Molecular Formula: C16H12N2O4

Molecular Weight: 296.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1

Standard InChI:  InChI=1S/C16H12N2O4/c17-14(19)9-21-16(20)11-6-7-13-12(8-11)15(22-18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,19)

Standard InChI Key:  GKUSMAZLFFQUOB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4682    2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    1.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    1.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    2.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  8  1  0
  2 15  1  0
  2 21  1  0
  3 15  2  0
  4 22  2  0
  5  9  2  0
  6 22  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 10 11  2  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 14  2  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1544450

   (2-Amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate

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: 296.28

Molecular Weight (Monoisotopic): 296.0797

AlogP: 2.14

#Rotatable Bonds: 4

Polar Surface Area: 95.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays