SID49828350

ID: ALA1382203

Cas Number: 347322-44-5

PubChem CID: 708615

Max Phase: Preclinical

Molecular Formula: C15H14N2O3

Molecular Weight: 270.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)n1

Standard InChI:  InChI=1S/C15H14N2O3/c1-10-3-2-4-14(16-10)17-15(18)11-5-6-12-13(9-11)20-8-7-19-12/h2-6,9H,7-8H2,1H3,(H,16,17,18)

Standard InChI Key:  CEIGAXXMYYALCB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.9904    1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    2.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    1.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    0.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 14  1  0
  2  8  1  0
  2 15  1  0
  3 10  2  0
  4 10  1  0
  4 13  1  0
  5 13  2  0
  5 17  1  0
  6  8  1  0
  6  9  2  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  2  0
 11 12  1  0
 13 16  1  0
 14 15  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1382203

   N-(6-methylpyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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: 270.29

Molecular Weight (Monoisotopic): 270.1004

AlogP: 2.41

#Rotatable Bonds: 2

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.43

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays