SID93577147

ID: ALA2140637

Cas Number: 20926-69-6

PubChem CID: 271181

Max Phase: Preclinical

Molecular Formula: C10H12FN2O5P

Molecular Weight: 290.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1([N+](=O)[O-])COP(=O)(Nc2ccccc2F)OC1

Standard InChI:  InChI=1S/C10H12FN2O5P/c1-10(13(14)15)6-17-19(16,18-7-10)12-9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,12,16)

Standard InChI Key:  OENVNHVPLLUXJO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.2990    0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -1.7150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -2.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  1  8  1  0
  2 14  1  0
  3 11  1  0
  4 12  1  0
  6  9  1  0
  7  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 15  1  0
 13 14  1  0
 13 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
M  CHG  2   6  -1   9   1
M  END

Alternative Forms

1. Parent:

   

   ALA2140637

   N-(2-fluorophenyl)-5-methyl-5-nitro-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine

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: 290.19

Molecular Weight (Monoisotopic): 290.0468

AlogP: 2.43

#Rotatable Bonds: 3

Polar Surface Area: 90.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: ┄

CX LogP: 1.21

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -0.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays