methyl 4-prop-2-enoyl-2,3-dihydroquinoxaline-1-carboxylate

ID: ALA4578788

PubChem CID: 155564804

Max Phase: Preclinical

Molecular Formula: C13H14N2O3

Molecular Weight: 246.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCN(C(=O)OC)c2ccccc21

Standard InChI:  InChI=1S/C13H14N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h3-7H,1,8-9H2,2H3

Standard InChI Key:  AREGOFXWITZLTL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.7783  -14.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904  -14.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946  -14.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946  -15.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930  -15.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783  -15.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908  -13.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790  -12.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710  -13.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706  -14.1858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626  -14.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626  -15.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545  -15.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545  -14.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988  -12.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988  -12.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069  -13.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6150  -12.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4578788

   ---

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: 246.27

Molecular Weight (Monoisotopic): 246.1004

AlogP: 1.79

#Rotatable Bonds: 1

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -0.33

References

1. Sánchez-Martínez C, Lallena MJ, Sanfeliciano SG, de Dios A..  (2019)  Cyclin dependent kinase (CDK) inhibitors as anticancer drugs: Recent advances (2015-2019).,  29  (20): [PMID:31477350] [10.1016/j.bmcl.2019.126637]

Source

Source(1):

• Scientific Literature