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

ID: ALA4218661

PubChem CID: 145971014

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC1=C(C)C(=O)C=C(C(C)C)C1=O

Standard InChI:  InChI=1S/C12H17NO2/c1-5-13-11-8(4)10(14)6-9(7(2)3)12(11)15/h6-7,13H,5H2,1-4H3

Standard InChI Key:  OBRHAYOLAKFZHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   15.5143   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5143   -4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237   -5.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9331   -4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9331   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237   -3.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237   -2.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237   -6.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6461   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6485   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8030   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8012   -3.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0858   -2.5135    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
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4218661

   ---

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: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 1.60

#Rotatable Bonds: 3

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: 2.18

CX LogD: 2.18

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 1.00

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