1-[3-Amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-one

ID: ALA4762019

PubChem CID: 162659551

Max Phase: Preclinical

Molecular Formula: C15H16N4O2

Molecular Weight: 284.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CCC(=O)CC1

Standard InChI:  InChI=1S/C15H16N4O2/c16-15-13(19-7-5-10(20)6-8-19)9-12(17-18-15)11-3-1-2-4-14(11)21/h1-4,9,21H,5-8H2,(H2,16,18)

Standard InChI Key:  DFBSTBIVTXNUDF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.9923   -9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9912  -10.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7033  -11.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4171  -10.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4143   -9.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7015   -9.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1261  -11.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1260  -11.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8377  -12.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5457  -11.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5418  -11.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8337  -10.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2587  -12.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1246   -9.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8417  -13.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1285  -13.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1275  -14.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379  -14.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5470  -14.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5497  -13.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8368  -15.6667    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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  7  1  0
 10 13  1  0
  5 14  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 15  1  0
 18 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762019

   ---

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: 284.32

Molecular Weight (Monoisotopic): 284.1273

AlogP: 1.60

#Rotatable Bonds: 2

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: 5.66

CX LogP: 1.36

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -0.36

References

1. Wanior M,Preuss F,Ni X,Krämer A,Mathea S,Göbel T,Heidenreich D,Simonyi S,Kahnt AS,Joerger AC,Knapp S.  (2020)  Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.,  63  (23): [PMID:33216538] [10.1021/acs.jmedchem.0c01242]

Source

Source(1):

• Scientific Literature