SID24812130

ID: ALA3214327

PubChem CID: 5457575

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O4

Molecular Weight: 375.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N\NC(=O)CC(=O)Nc2cccc(Cl)c2)cc1OC

Standard InChI:  InChI=1S/C18H18ClN3O4/c1-25-15-7-6-12(8-16(15)26-2)11-20-22-18(24)10-17(23)21-14-5-3-4-13(19)9-14/h3-9,11H,10H2,1-2H3,(H,21,23)(H,22,24)/b20-11-

Standard InChI Key:  UDDPKQFAPTYFKL-JAIQZWGSSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
  -11.4285   -5.4116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339   -3.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4928   -5.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -0.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915   -6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940   -3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902   -5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3897   -6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7925   -7.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3906   -7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0920   -8.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  2  9  1  0
  2 25  1  0
  3 10  1  0
  3 26  1  0
  4 17  2  0
  5 20  2  0
  6 15  1  0
  6 17  1  0
  7  8  1  0
  7 16  2  0
  8 20  1  0
  9 10  1  0
  9 12  2  0
 10 13  2  0
 11 12  1  0
 11 14  2  0
 11 16  1  0
 13 14  1  0
 15 18  1  0
 15 21  2  0
 17 22  1  0
 18 19  2  0
 19 23  1  0
 20 22  1  0
 21 24  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214327

   N-(3-chlorophenyl)-3-[(2Z)-2-(3,4-dimethoxybenzylidene)hydrazino]-3-oxopropanamide

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: 375.81

Molecular Weight (Monoisotopic): 375.0986

AlogP: 2.84

#Rotatable Bonds: 7

Polar Surface Area: 89.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.75

CX Basic pKa: 1.27

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays