N-hydroxy-4-(4-morpholinoquinazolin-2-yl)benzamide

ID: ALA4872854

PubChem CID: 164619472

Max Phase: Preclinical

Molecular Formula: C19H18N4O3

Molecular Weight: 350.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C19H18N4O3/c24-19(22-25)14-7-5-13(6-8-14)17-20-16-4-2-1-3-15(16)18(21-17)23-9-11-26-12-10-23/h1-8,25H,9-12H2,(H,22,24)

Standard InChI Key:  QGVMSNJEXDSEOG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   22.9542   -3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9531   -4.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6611   -5.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6593   -3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3680   -3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3687   -4.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0773   -5.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7855   -4.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7808   -3.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0717   -3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4948   -5.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4931   -5.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2016   -6.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9086   -5.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9028   -5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1938   -4.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6185   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6227   -7.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3240   -5.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0339   -6.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0673   -2.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7772   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7749   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0668   -1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3595   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3602   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872854

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.38

Molecular Weight (Monoisotopic): 350.1379

AlogP: 2.25

#Rotatable Bonds: 3

Polar Surface Area: 87.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.98

CX Basic pKa: 4.75

CX LogP: 2.97

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.58

References

1. Yao D, Jiang J, Zhang H, Huang Y, Huang J, Wang J..  (2021)  Design, synthesis and biological evaluation of dual mTOR/HDAC6 inhibitors in MDA-MB-231 cells.,  47  [PMID:34139324] [10.1016/j.bmcl.2021.128204]

Source

Source(1):

• Scientific Literature