6-(1,2,5,6-tetraoxaspiro[6.11]octadecan-4-yl)hexan-1-ol

ID: ALA4572738

PubChem CID: 155563139

Max Phase: Preclinical

Molecular Formula: C20H38O5

Molecular Weight: 358.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCCCCCCC1COOC2(CCCCCCCCCCC2)OO1

Standard InChI:  InChI=1S/C20H38O5/c21-17-13-9-6-10-14-19-18-22-24-20(25-23-19)15-11-7-4-2-1-3-5-8-12-16-20/h19,21H,1-18H2

Standard InChI Key:  MLMBVGRUFQDIMK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   15.6010   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087   -4.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0206   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7284   -4.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4362   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4362   -5.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7284   -5.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7283   -6.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0206   -7.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087   -6.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087   -5.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4362   -6.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1129   -6.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9041   -6.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2701   -5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8649   -5.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593   -4.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0895   -5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5013   -5.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3166   -5.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7284   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5479   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9556   -3.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7750   -3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  1 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  6 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4572738

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.52

Molecular Weight (Monoisotopic): 358.2719

AlogP: 5.21

#Rotatable Bonds: 6

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: 1.08

References

1. Deng Y, Wu T, Zhai SQ, Li CH..  (2019)  Recent progress on anti-Toxoplasma drugs discovery: Design, synthesis and screening.,  183  [PMID:31585276] [10.1016/j.ejmech.2019.111711]

Source

Source(1):

• Scientific Literature