tert-butyl 4-prop-2-enoyl-2,3-dihydroquinoxaline-1-carboxylate

ID: ALA4544461

PubChem CID: 139520242

Max Phase: Preclinical

Molecular Formula: C16H20N2O3

Molecular Weight: 288.35

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H20N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h5-9H,1,10-11H2,2-4H3

Standard InChI Key:  CQAWZZQMBNDZLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.0479   -5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559   -5.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -5.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -6.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585   -7.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -6.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -4.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -5.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -6.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -7.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -5.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -3.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765   -4.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968   -4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -3.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968   -3.7967    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
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4544461

   ---

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: 288.35

Molecular Weight (Monoisotopic): 288.1474

AlogP: 2.96

#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: 2.43

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.48

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