3-methoxy-6-(4-m-tolylpiperazin-1-yl)pyridazine

ID: ALA1233737

Cas Number: 100241-46-1

PubChem CID: 127504

Max Phase: Preclinical

Molecular Formula: C16H20N4O

Molecular Weight: 284.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(c3cccc(C)c3)CC2)nn1

Standard InChI:  InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3

Standard InChI Key:  DDOAUTHWSCUHQA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.7469    4.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    3.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    3.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    2.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    1.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -3.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -3.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  6  5  2  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
 10  9  1  0
 14  9  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 15 12  1  0
 13 14  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 17 21  1  0
 18 19  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1233737

   3-Methoxy-6-[4-(3-methylphenyl)-1-piperazinyl]pyridazine

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: 284.36

Molecular Weight (Monoisotopic): 284.1637

AlogP: 2.12

#Rotatable Bonds: 3

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.44

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -2.18

References

1. Egorova A, Ekins S, Schmidtke M, Makarov V..  (2019)  Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses.,  178  [PMID:31226653] [10.1016/j.ejmech.2019.06.008]

2. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(2):

• Scientific Literature
• IMI-CARE SARS-CoV-2 Data