1-(2-fluoroethyl)-4,4-dimethyl-1,4-dihydropyrrolo[2',3':4,5]pyrano[2,3-c]pyridine-2-carboxamide

ID: ALA4779550

PubChem CID: 126638433

Max Phase: Preclinical

Molecular Formula: C15H16FN3O2

Molecular Weight: 289.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2cnccc2-c2c1cc(C(N)=O)n2CCF

Standard InChI:  InChI=1S/C15H16FN3O2/c1-15(2)10-7-11(14(17)20)19(6-4-16)13(10)9-3-5-18-8-12(9)21-15/h3,5,7-8H,4,6H2,1-2H3,(H2,17,20)

Standard InChI Key:  BIBOVMGNFAPEJA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.9855   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918   -9.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9813   -9.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004   -7.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -7.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -8.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -9.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8661   -7.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   -7.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5736   -8.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821   -7.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9911   -7.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667   -6.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4525   -6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6754   -5.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4926   -5.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2668   -5.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -9.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058   -6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1584   -5.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6117   -4.7618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  5  6  2  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
 11 12  2  0
 12  4  1  0
  4 13  2  0
 13 14  1  0
 14 11  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18  1  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779550

   ---

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: 289.31

Molecular Weight (Monoisotopic): 289.1227

AlogP: 2.25

#Rotatable Bonds: 3

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.91

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -0.35

References

1.  (2018)  Condensed tricyclic compounds as protein kinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data