2-(((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)thio)ethanol

ID: ALA3219960

PubChem CID: 71498384

Max Phase: Preclinical

Molecular Formula: C17H30OS

Molecular Weight: 282.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCO

Standard InChI:  InChI=1S/C17H30OS/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11,18H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+

Standard InChI Key:  IRAVZYLCDVNOHT-BTMZFSHUSA-N

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   12.3369   -1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3341   -1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471   -0.7520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1920   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9049   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1951   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6209   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3338   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0498   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7628   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0529   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4787   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1917   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9077   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9108   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6206   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239   -2.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 18  1  0
 18  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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3219960

   2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol

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: 282.49

Molecular Weight (Monoisotopic): 282.2017

AlogP: 5.13

#Rotatable Bonds: 10

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.44

Np Likeness Score: 1.28

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