SID14731512

ID: ALA3213225

PubChem CID: 23664089

Max Phase: Preclinical

Molecular Formula: C11H16NNaO3

Molecular Weight: 211.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC12CCC(C(=O)[O-])(C/C1=N\O)C2(C)C.[Na+]

Standard InChI:  InChI=1S/C11H17NO3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15;/h15H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1/b12-7+;

Standard InChI Key:  URPLEHCYPUASQA-RRAJOLSVSA-M

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1236    0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    1.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -3.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -2.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.4473    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 12  1  0
  2 12  2  0
  3  4  1  0
  4  8  2  0
  5  6  1  0
  5  9  1  0
  5 10  1  0
  5 12  1  0
  6  7  1  0
  6 13  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
 10 11  1  0
M  CHG  2   1  -1  16   1
M  END

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: 211.26

Molecular Weight (Monoisotopic): 211.1208

AlogP: 2.12

#Rotatable Bonds: 1

Polar Surface Area: 69.89

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.40

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: -0.84

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.52

Np Likeness Score: 1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays