SID47195018

ID: ALA1603901

Cas Number: 332173-44-1

PubChem CID: 746070

Max Phase: Preclinical

Molecular Formula: C15H11BrN2O

Molecular Weight: 315.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(-c2ccccc2)c2cc(Br)ccc2n1

Standard InChI:  InChI=1S/C15H11BrN2O/c1-19-15-17-13-8-7-11(16)9-12(13)14(18-15)10-5-3-2-4-6-10/h2-9H,1H3

Standard InChI Key:  TTZQZJSCZVKQIG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.1356   -0.8302    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    0.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  9  1  0
  2 19  1  0
  3  6  1  0
  3  9  2  0
  4  7  2  0
  4  9  1  0
  5  6  2  0
  5  7  1  0
  5 10  1  0
  6  8  1  0
  7 11  1  0
  8 14  2  0
  8 15  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603901

   6-Bromo-2-methoxy-4-phenylquinazoline

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: 315.17

Molecular Weight (Monoisotopic): 314.0055

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays