SID22414949

ID: ALA3212159

PubChem CID: 9563829

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1

Standard InChI:  InChI=1S/C26H29N3O4/c1-32-25-15-19(9-10-24(25)33-14-13-29-11-5-2-6-12-29)18-27-28-26(31)22-16-20-7-3-4-8-21(20)17-23(22)30/h3-4,7-10,15-18,30H,2,5-6,11-14H2,1H3,(H,28,31)/b27-18+

Standard InChI Key:  NPYRKPWGQDDCRN-OVVQPSECSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -3.6486   -1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3998    8.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    9.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2985    7.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994    8.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0986    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    7.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    6.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7999    5.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6985    7.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9997    8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   10.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6001    8.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2936    6.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8967    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5902    5.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8917    5.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 18  1  0
  2 26  1  0
  3 14  2  0
  4 17  1  0
  4 28  1  0
  5  6  1  0
  5 14  1  0
  6 25  2  0
  7 27  1  0
  7 29  1  0
  7 30  1  0
  8 11  1  0
  8 12  2  0
  8 14  1  0
  9 10  1  0
  9 12  1  0
  9 15  2  0
 10 13  1  0
 10 16  2  0
 11 13  2  0
 15 21  1  0
 16 22  1  0
 17 18  1  0
 17 20  2  0
 18 23  2  0
 19 20  1  0
 19 24  2  0
 19 25  1  0
 21 22  2  0
 23 24  1  0
 26 27  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212159

   3-hydroxy-N'-{3-methoxy-4-[2-(1-piperidinyl)ethoxy]benzylidene}-2-naphthohydrazide

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: 447.54

Molecular Weight (Monoisotopic): 447.2158

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 83.39

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.71

CX Basic pKa: 8.51

CX LogP: 3.97

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays