SID57655045

ID: ALA1604841

PubChem CID: 25246366

Max Phase: Preclinical

Molecular Formula: C31H28ClN3O4

Molecular Weight: 542.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1

Standard InChI:  InChI=1S/C31H28ClN3O4/c1-20(36)33-25-10-12-26(13-11-25)39-19-23-16-22(8-15-29(23)38-2)30-34-28-14-9-24(32)17-27(28)31(37)35(30)18-21-6-4-3-5-7-21/h3-17,30,34H,18-19H2,1-2H3,(H,33,36)

Standard InChI Key:  QPPZOHQVPVEWHQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.0563   -0.3173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.5548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 11  2  0
  3 21  1  0
  3 34  1  0
  4 25  1  0
  4 28  1  0
  5 38  2  0
  6  9  1  0
  6 11  1  0
  6 15  1  0
  7  9  1  0
  7 12  1  0
  8 35  1  0
  8 38  1  0
  9 13  1  0
 10 11  1  0
 10 12  2  0
 10 14  1  0
 12 17  1  0
 13 16  1  0
 13 19  2  0
 14 20  2  0
 15 22  1  0
 16 18  2  0
 17 23  2  0
 18 21  1  0
 18 25  1  0
 19 24  1  0
 20 23  1  0
 21 24  2  0
 22 26  2  0
 22 27  1  0
 26 29  1  0
 27 30  2  0
 28 32  2  0
 28 33  1  0
 29 31  2  0
 30 31  1  0
 32 36  1  0
 33 37  2  0
 35 36  2  0
 35 37  1  0
 38 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604841

   N-[4-[[5-(3-benzyl-6-chloro-4-oxo-1,2-dihydroquinazolin-2-yl)-2-methoxyphenyl]methoxy]phenyl]acetamide

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: 542.04

Molecular Weight (Monoisotopic): 541.1768

AlogP: 6.65

#Rotatable Bonds: 8

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.17

CX Basic pKa: ┄

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays