SID24788241

ID: ALA1543434

PubChem CID: 2951322

Max Phase: Preclinical

Molecular Formula: C11H10N4O4

Molecular Weight: 262.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])no1

Standard InChI:  InChI=1S/C11H10N4O4/c1-7-6-10(14-19-7)13-11(16)12-8-4-2-3-5-9(8)15(17)18/h2-6H,1H3,(H2,12,13,14,16)

Standard InChI Key:  CIYSYOKZJMCUOQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.0067    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -0.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    0.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -0.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 15  1  0
  2 12  2  0
  3  7  1  0
  4  7  2  0
  5  9  1  0
  5 12  1  0
  6 11  1  0
  6 12  1  0
  7 10  1  0
  8 11  2  0
  9 10  1  0
  9 14  2  0
 10 16  2  0
 11 13  1  0
 13 15  2  0
 14 17  1  0
 15 19  1  0
 16 18  1  0
 17 18  2  0
M  CHG  2   3  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA1543434

   N-(5-methyl-3-isoxazolyl)-N'-(2-nitrophenyl)urea

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: 262.23

Molecular Weight (Monoisotopic): 262.0702

AlogP: 2.54

#Rotatable Bonds: 3

Polar Surface Area: 110.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.25

CX Basic pKa: ┄

CX LogP: 2.22

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -2.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays