SID92763713

ID: ALA2144913

Cas Number: 94485-93-5

PubChem CID: 263691

Max Phase: Preclinical

Molecular Formula: C11H12N2O5

Molecular Weight: 252.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCC1

Standard InChI:  InChI=1S/C11H12N2O5/c12-5(14)10-6(15)13-7(16)11(10,8(17)18)9(10)3-1-2-4-9/h1-4H2,(H2,12,14)(H,17,18)(H,13,15,16)

Standard InChI Key:  PTDYRQXSLSDVQL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.2851   -1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 12  2  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 11  1  0
  6 12  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  8 13  1  0
  9 10  1  0
  9 12  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144913

   Spiro(3-azabicyclo(3.1.0)hexane-6,1'-cyclopentane)-1-carboxylic acid, 5-(aminocarbonyl)-2,4-dioxo-

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: 252.23

Molecular Weight (Monoisotopic): 252.0746

AlogP: -1.24

#Rotatable Bonds: 2

Polar Surface Area: 126.56

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.46

CX Basic pKa: ┄

CX LogP: -1.11

CX LogD: -4.51

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: 0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays