(E)-2-((3,7-dimethylocta-2,6-dien-1-yl)thio)aceticacid

ID: ALA3219985

PubChem CID: 71498495

Max Phase: Preclinical

Molecular Formula: C12H20O2S

Molecular Weight: 228.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CSCC(=O)O

Standard InChI:  InChI=1S/C12H20O2S/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+

Standard InChI Key:  LVQFBSCMGBXDGN-YRNVUSSQSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.5245  -31.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216  -30.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346  -30.0306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635  -30.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794  -30.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924  -30.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826  -31.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083  -30.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213  -30.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372  -30.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502  -30.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404  -31.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524  -30.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403  -31.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947  -31.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
  1 14  1  0
  1 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3219985

   2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid

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: 228.36

Molecular Weight (Monoisotopic): 228.1184

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.61

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 0.59

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.54

Np Likeness Score: 1.17

References

1. Majmudar JD, Morrison-Logue A, Song J, Hrycyna CA, Gibbs RA.  (2012)  Identification of a novel nanomolar inhibitor of hIcmt via a carboxylate replacement approach,  3  (9): [10.1039/C2MD20108A]

Source

Source(1):

• Scientific Literature