SID858701

ID: ALA1528007

PubChem CID: 660009

Max Phase: Preclinical

Molecular Formula: C16H14BrN3

Molecular Weight: 328.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)c1ncnc2ccc(Br)cc12

Standard InChI:  InChI=1S/C16H14BrN3/c1-20(10-12-5-3-2-4-6-12)16-14-9-13(17)7-8-15(14)18-11-19-16/h2-9,11H,10H2,1H3

Standard InChI Key:  XJZIQNNJZWPUOX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7040    2.0563    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    1.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    2.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    3.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2  6  1  0
  2 13  1  0
  2 15  1  0
  3  6  2  0
  3 11  1  0
  4  7  1  0
  4 11  2  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  7  9  2  0
  8 10  1  0
  9 12  1  0
 10 12  2  0
 13 14  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1528007

   N4-benzyl-N4-methyl-6-bromo-4-quinazolinamine benzyl(6-bromo-4-quinazolinyl)methylamine

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: 328.21

Molecular Weight (Monoisotopic): 327.0371

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 29.02

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.83

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

2. Damm-Ganamet KL, Bembenek SD, Venable JW, Castro GG, Mangelschots L, Peeters DC, Mcallister HM, Edwards JP, Disepio D, Mirzadegan T..  (2016)  A Prospective Virtual Screening Study: Enriching Hit Rates and Designing Focus Libraries To Find Inhibitors of PI3Kδ and PI3Kγ.,  59  (9): [PMID:27043133] [10.1021/acs.jmedchem.5b01974]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays