3-[6-morpholino-5-(trifluoromethyl)pyridazin-3-yl]-1H-pyridazin-6-one

ID: ALA4520102

PubChem CID: 76281238

Max Phase: Preclinical

Molecular Formula: C13H12F3N5O2

Molecular Weight: 327.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc(-c2cc(C(F)(F)F)c(N3CCOCC3)nn2)n[nH]1

Standard InChI:  InChI=1S/C13H12F3N5O2/c14-13(15,16)8-7-10(9-1-2-11(22)19-17-9)18-20-12(8)21-3-5-23-6-4-21/h1-2,7H,3-6H2,(H,19,22)

Standard InChI Key:  VVJNBCOVBDCFNT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   21.8930   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6007   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3126   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3126   -6.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6007   -7.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8930   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1855   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1855   -8.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4781   -8.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7665   -8.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7665   -7.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4781   -6.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0591   -8.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0200   -5.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0200   -4.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7274   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4390   -4.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4390   -5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7274   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6007   -4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8933   -4.3748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3123   -4.3748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6007   -3.9633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  6  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  2  0
 10 13  2  0
 14  3  1  0
 14 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 14 19  1  0
  2 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520102

   3-[6-morpholin-4-yl-5-(trifluoromethyl)pyridazin-3-yl]-1H-pyridazin-6-one

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: 327.27

Molecular Weight (Monoisotopic): 327.0943

AlogP: 1.08

#Rotatable Bonds: 2

Polar Surface Area: 84.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.29

CX Basic pKa: 2.58

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.80

References

1. Arshad F, Khan MF, Akhtar W, Alam MM, Nainwal LM, Kaushik SK, Akhter M, Parvez S, Hasan SM, Shaquiquzzaman M..  (2019)  Revealing quinquennial anticancer journey of morpholine: A SAR based review.,  167  [PMID:30776694] [10.1016/j.ejmech.2019.02.015]

Source

Source(1):

• Scientific Literature