SID24270700

ID: ALA1571760

PubChem CID: 15990085

Max Phase: Preclinical

Molecular Formula: C17H18N4O3

Molecular Weight: 326.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1

Standard InChI:  InChI=1S/C17H18N4O3/c1-22-11-6-4-10(5-7-11)19-17-20-13-9-15(24-3)14(23-2)8-12(13)16(18)21-17/h4-9H,1-3H3,(H3,18,19,20,21)

Standard InChI Key:  GKFFJFIASPHHQM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.2884   -3.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    1.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -1.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -3.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -4.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -2.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -2.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -2.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 22  1  0
  2 13  1  0
  2 23  1  0
  3 19  1  0
  3 24  1  0
  4  9  1  0
  4 12  2  0
  5 10  2  0
  5 12  1  0
  6 12  1  0
  6 16  1  0
  7 10  1  0
  8  9  2  0
  8 10  1  0
  8 14  1  0
  9 15  1  0
 11 13  1  0
 11 14  2  0
 13 15  2  0
 16 17  2  0
 16 18  1  0
 17 20  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1571760

   6,7-dimethoxy-2-N-(4-methoxyphenyl)quinazoline-2,4-diamine

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: 326.36

Molecular Weight (Monoisotopic): 326.1379

AlogP: 2.98

#Rotatable Bonds: 5

Polar Surface Area: 91.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.99

CX LogP: 2.84

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays