SID24826455

ID: ALA1577174

PubChem CID: 854979

Max Phase: Preclinical

Molecular Formula: C15H12N2O2

Molecular Weight: 252.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccn2cc(-c3ccc4c(c3)OCCO4)nc2c1

Standard InChI:  InChI=1S/C15H12N2O2/c1-2-6-17-10-12(16-15(17)3-1)11-4-5-13-14(9-11)19-8-7-18-13/h1-6,9-10H,7-8H2

Standard InChI Key:  PJPWEMITJSQDRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -0.7188   -0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -0.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 16  1  0
  2  9  1  0
  2 17  1  0
  3  7  1  0
  3 10  1  0
  3 14  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 15  1  0
  8  9  1  0
  8 11  2  0
  9 13  2  0
 12 13  1  0
 14 18  2  0
 15 19  2  0
 16 17  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1577174

   2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridine

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: 252.27

Molecular Weight (Monoisotopic): 252.0899

AlogP: 2.77

#Rotatable Bonds: 1

Polar Surface Area: 35.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.38

CX LogP: 2.31

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays