SID49666180

ID: ALA1550435

Cas Number: 477861-95-3

PubChem CID: 1490541

Max Phase: Preclinical

Molecular Formula: C16H14ClN3

Molecular Weight: 283.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CNc1ncnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C16H14ClN3/c1-11-4-2-3-5-12(11)9-18-16-14-7-6-13(17)8-15(14)19-10-20-16/h2-8,10H,9H2,1H3,(H,18,19,20)

Standard InChI Key:  WHAUTSXRLRVMIY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.4320    3.6424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    3.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2  6  1  0
  2 12  2  0
  3  7  2  0
  3 12  1  0
  4  7  1  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  8 11  1  0
  9 10  1  0
 10 11  2  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 15 20  1  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1550435

   7-chloro-N-[(2-methylphenyl)methyl]quinazolin-4-amine

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: 283.76

Molecular Weight (Monoisotopic): 283.0876

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.09

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays