4-Chloro-2-(pyridin-2-yl)quinazoline

ID: ALA2375629

Cas Number: 91748-47-9

PubChem CID: 930716

Max Phase: Preclinical

Molecular Formula: C13H8ClN3

Molecular Weight: 241.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1nc(-c2ccccn2)nc2ccccc12

Standard InChI:  InChI=1S/C13H8ClN3/c14-12-9-5-1-2-6-10(9)16-13(17-12)11-7-3-4-8-15-11/h1-8H

Standard InChI Key:  WEQSCSKJHXQJOB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.3286  -25.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408  -26.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504  -25.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476  -25.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425  -27.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289  -27.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283  -28.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406  -28.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508  -28.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478  -27.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298  -25.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379  -24.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359  -23.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265  -23.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176  -23.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231  -24.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543  -24.6754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2375629

   4-Chloro-2-(pyridin-2-yl)quinazoline

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: 241.68

Molecular Weight (Monoisotopic): 241.0407

AlogP: 3.35

#Rotatable Bonds: 1

Polar Surface Area: 38.67

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.55

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -1.53

References

1. Zhang F, Bhat S, Gabelli SB, Chen X, Miller MS, Nacev BA, Cheng YL, Meyers DJ, Tenney K, Shim JS, Crews P, Amzel LM, Ma D, Liu JO..  (2013)  Pyridinylquinazolines selectively inhibit human methionine aminopeptidase-1 in cells.,  56  (10): [PMID:23634668] [10.1021/jm400227z]

Source

Source(1):

• Scientific Literature