2-(((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)thio)ethanol

ID: ALA3219986

PubChem CID: 71498496

Max Phase: Preclinical

Molecular Formula: C18H32OS

Molecular Weight: 296.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H32OS/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-14-20-15-13-19/h8,10,12,19H,5-7,9,11,13-15H2,1-4H3/b17-10+,18-12+

Standard InChI Key:  NWVDSCSZKPYCAE-VZRGJMDUSA-N

Molfile:  

     RDKit          2D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.4593   -6.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -6.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -6.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -7.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -6.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -6.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -7.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -6.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1749   -6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940   -7.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6038   -6.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -6.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -6.8641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -8.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -7.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3219986

   2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-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: 296.52

Molecular Weight (Monoisotopic): 296.2174

AlogP: 5.52

#Rotatable Bonds: 11

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: 5.14

CX LogD: 5.14

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.40

Np Likeness Score: 1.29

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