4-hydroxy-N'-(4-hydroxy-3-methoxybenzylidene)pentanohydrazide

ID: ALA4592344

PubChem CID: 135400364

Max Phase: Preclinical

Molecular Formula: C13H18N2O4

Molecular Weight: 266.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/NC(=O)CCC(C)O)ccc1O

Standard InChI:  InChI=1S/C13H18N2O4/c1-9(16)3-6-13(18)15-14-8-10-4-5-11(17)12(7-10)19-2/h4-5,7-9,16-17H,3,6H2,1-2H3,(H,15,18)/b14-8+

Standard InChI Key:  HYXAJALOTXIRBF-RIYZIHGNSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.0532   -6.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   -6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -6.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674   -5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -5.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -4.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -6.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -7.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816   -7.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -8.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -8.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887   -8.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -8.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041   -8.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -8.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037   -9.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4592344

   ---

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: 266.30

Molecular Weight (Monoisotopic): 266.1267

AlogP: 1.01

#Rotatable Bonds: 6

Polar Surface Area: 91.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.59

CX Basic pKa: 1.76

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: -0.42

References

1.  (2018)  HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies, 

Source

Source(1):

• Patent Bioactivity Data