2-(6-Amino-5-morpholino-pyridazin-3-yl)phenol

ID: ALA4782464

PubChem CID: 137029366

Max Phase: Preclinical

Molecular Formula: C14H16N4O2

Molecular Weight: 272.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CCOCC1

Standard InChI:  InChI=1S/C14H16N4O2/c15-14-12(18-5-7-20-8-6-18)9-11(16-17-14)10-3-1-2-4-13(10)19/h1-4,9,19H,5-8H2,(H2,15,17)

Standard InChI Key:  JEKZPGPLMPQKGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   12.6444   -3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433   -4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3513   -5.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0610   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0581   -3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495   -3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7658   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7658   -5.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4733   -6.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813   -5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1774   -5.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4693   -4.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8902   -6.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7643   -3.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4773   -7.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683   -7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672   -8.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4735   -8.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1826   -8.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1853   -7.4637    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4782464

   ---

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: 272.31

Molecular Weight (Monoisotopic): 272.1273

AlogP: 1.27

#Rotatable Bonds: 2

Polar Surface Area: 84.50

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: 5.57

CX LogP: 1.16

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.85

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