SID24415453

ID: ALA1604870

PubChem CID: 4144039

Max Phase: Preclinical

Molecular Formula: C23H25N3O2

Molecular Weight: 375.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CCNC(=O)CCn2nc(-c3ccc(C)cc3)ccc2=O)cc1

Standard InChI:  InChI=1S/C23H25N3O2/c1-17-3-7-19(8-4-17)13-15-24-22(27)14-16-26-23(28)12-11-21(25-26)20-9-5-18(2)6-10-20/h3-12H,13-16H2,1-2H3,(H,24,27)

Standard InChI Key:  ZYJOJWGIYNXTKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0590   -0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -1.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -2.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2 18  2  0
  3  4  1  0
  3  8  1  0
  3 13  1  0
  4  6  2  0
  5 18  1  0
  5 25  1  0
  6  7  1  0
  6  9  1  0
  7 11  2  0
  7 12  1  0
  8 10  1  0
  9 10  2  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 15  2  0
 14 16  1  0
 14 23  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 20 25  1  0
 21 26  1  0
 22 27  2  0
 24 26  2  0
 24 27  1  0
 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604870

   3-[3-(4-Methylphenyl)-6-oxo-1,6-dihydropyridazin-1-YL]-N-[2-(4-methylphenyl)ethyl]propanamide

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: 375.47

Molecular Weight (Monoisotopic): 375.1947

AlogP: 3.28

#Rotatable Bonds: 7

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• PubChem BioAssays
• MMV Malaria HGL