Atromid-S sodium

ID: ALA3392241

Cas Number: 7314-47-8

PubChem CID: 23696751

Max Phase: Preclinical

Molecular Formula: C10H10ClNaO3

Molecular Weight: 214.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C10H11ClO3.Na/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1

Standard InChI Key:  MAUQVQSXTOZPSX-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   27.7997  -21.2123    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   25.8873  -19.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5872  -19.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1831  -19.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5872  -18.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4623  -19.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0248  -20.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3081  -19.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2997  -21.0540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.4623  -20.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7206  -19.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7206  -21.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0248  -19.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4748  -20.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2998  -20.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  2  1  0
  5  3  2  0
  6  4  1  0
  7 13  2  0
  8  3  1  0
  9  7  1  0
 10  6  1  0
 11  6  2  0
 12 10  2  0
 13 11  1  0
 14  2  1  0
 15  2  1  0
  7 12  1  0
M  CHG  2   1   1   8  -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: 214.65

Molecular Weight (Monoisotopic): 214.0397

AlogP: 2.58

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.37

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: -0.51

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.84

Np Likeness Score: -0.56

References

1. Dygos JH, Jett CM, Chinn LJ, Miller JE..  (1977)  Hypolipidemic activity of 5-aryl-3-methylvaleric acid derivatives.,  20  (12): [PMID:592342] [10.1021/jm00222a039]

Source

Source(1):

• Scientific Literature