3-heptyl-5-methoxycyclohexa-2,5-dienol

ID: ALA4439275

PubChem CID: 155514028

Max Phase: Preclinical

Molecular Formula: C14H24O2

Molecular Weight: 224.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC1=CC(O)C=C(OC)C1

Standard InChI:  InChI=1S/C14H24O2/c1-3-4-5-6-7-8-12-9-13(15)11-14(10-12)16-2/h9,11,13,15H,3-8,10H2,1-2H3

Standard InChI Key:  QLFVXFRIBYLSOM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   21.1892  -10.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1892  -11.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8986  -11.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6080  -11.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6080  -10.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8986  -10.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4762  -10.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4738   -9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8986  -12.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3210  -10.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0317  -10.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447  -10.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4512  -10.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1642  -10.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8749  -10.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5879  -10.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4439275

   ---

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: 224.34

Molecular Weight (Monoisotopic): 224.1776

AlogP: 3.57

#Rotatable Bonds: 7

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: 1.28

References

1. Xu X, Meng Y, Li L, Xu P, Wang J, Li Z, Bian J..  (2019)  Overview of the Development of Glutaminase Inhibitors: Achievements and Future Directions.,  62  (3): [PMID:30148361] [10.1021/acs.jmedchem.8b00961]

Source

Source(1):

• Scientific Literature