5-Isopropyl-2-methyl-3-methylamino-1,4-benzoquinone

ID: ALA4209437

PubChem CID: 129931209

Max Phase: Preclinical

Molecular Formula: C11H15NO2

Molecular Weight: 193.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=C(C)C(=O)C=C(C(C)C)C1=O

Standard InChI:  InChI=1S/C11H15NO2/c1-6(2)8-5-9(13)7(3)10(12-4)11(8)14/h5-6,12H,1-4H3

Standard InChI Key:  QLDMYOWDFLNPJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.7167   -3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167   -4.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   -5.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314   -4.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314   -3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   -3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   -2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   -5.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444   -3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5551   -3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8468   -2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   -3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013   -2.6683    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
  6  7  2  0
  3  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  2 12  1  0
  1 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4209437

   ---

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: 193.25

Molecular Weight (Monoisotopic): 193.1103

AlogP: 1.21

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: 1.39

References

1. Johnson-Ajinwo OR, Ullah I, Mbye H, Richardson A, Horrocks P, Li WW..  (2018)  The synthesis and evaluation of thymoquinone analogues as anti-ovarian cancer and antimalarial agents.,  28  (7): [PMID:29519737] [10.1016/j.bmcl.2018.02.051]

Source

Source(1):

• Scientific Literature