N-(4-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)-2-(pyridin-3-yl)acetamide

ID: ALA3814434

PubChem CID: 122392175

Max Phase: Preclinical

Molecular Formula: C17H16N4O2

Molecular Weight: 308.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCC(c2ccc(NC(=O)Cc3cccnc3)cc2)=NN1

Standard InChI:  InChI=1S/C17H16N4O2/c22-16-8-7-15(20-21-16)13-3-5-14(6-4-13)19-17(23)10-12-2-1-9-18-11-12/h1-6,9,11H,7-8,10H2,(H,19,23)(H,21,22)

Standard InChI Key:  FUPXLENZPBCJPN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    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 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
    0.0000   -1.5000    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
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3890   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6919   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9872   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9796   -3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6768   -3.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3815   -3.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0158   -3.6414    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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 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
 17 18  1  0
 17 22  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 17  1  0
 20 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3814434

   ---

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: 308.34

Molecular Weight (Monoisotopic): 308.1273

AlogP: 1.88

#Rotatable Bonds: 4

Polar Surface Area: 83.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.79

CX Basic pKa: 4.87

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.69

References

1. Schneider P, Schneider G..  (2016)  De Novo Design at the Edge of Chaos.,  59  (9): [PMID:26881908] [10.1021/acs.jmedchem.5b01849]

Source

Source(1):

• Scientific Literature