SID103905566

ID: ALA1999749

PubChem CID: 22557045

Max Phase: Preclinical

Molecular Formula: C34H32N4O3

Molecular Weight: 544.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2ncnc3ccc(-c4ccc(CN5CC6C(CO)C6C5)cc4)cc23)ccc1Oc1ccccc1

Standard InChI:  InChI=1S/C34H32N4O3/c1-40-33-16-25(12-14-32(33)41-26-5-3-2-4-6-26)37-34-27-15-24(11-13-31(27)35-21-36-34)23-9-7-22(8-10-23)17-38-18-28-29(19-38)30(28)20-39/h2-16,21,28-30,39H,17-20H2,1H3,(H,35,36,37)

Standard InChI Key:  WZZXMNBOPNKKSX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 41 47  0  0  0  0  0  0  0  0999 V2000
    8.8629   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 30  1  0
  2 35  1  0
  3 29  1  0
  3 38  1  0
  4 11  1  0
  4 12  1  0
  4 14  1  0
  5 17  1  0
  5 26  1  0
  6 17  2  0
  6 31  1  0
  7 18  1  0
  7 31  2  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  9 10  1  0
  9 12  1  0
 10 13  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 15 21  2  0
 16 22  2  0
 16 23  1  0
 18 24  2  0
 19 20  1  0
 19 21  1  0
 19 25  2  0
 20 27  2  0
 20 28  1  0
 22 27  1  0
 23 28  2  0
 24 25  1  0
 26 32  1  0
 26 33  2  0
 29 30  1  0
 29 32  2  0
 30 34  2  0
 33 34  1  0
 35 36  2  0
 35 37  1  0
 36 39  1  0
 37 40  2  0
 39 41  2  0
 40 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1999749

   [3-[[4-[4-(3-Methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

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: 544.66

Molecular Weight (Monoisotopic): 544.2474

AlogP: 6.51

#Rotatable Bonds: 9

Polar Surface Area: 79.74

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.11

CX LogP: 5.55

CX LogD: 3.84

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays