7-(3-methoxyazetidin-1-yl)-3,4-dimethyl-2-(4-(2,2,2-trifluoroethoxy)phenyl)-2H-pyrazolo[4,3-d]pyridazine

ID: ALA1801189

Chembl Id: CHEMBL1801189

PubChem CID: 56679973

Max Phase: Preclinical

Molecular Formula: C19H20F3N5O2

Molecular Weight: 407.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1CN(c2nnc(C)c3c(C)n(-c4ccc(OCC(F)(F)F)cc4)nc23)C1

Standard InChI:  InChI=1S/C19H20F3N5O2/c1-11-16-12(2)27(13-4-6-14(7-5-13)29-10-19(20,21)22)25-17(16)18(24-23-11)26-8-15(9-26)28-3/h4-7,15H,8-10H2,1-3H3

Standard InChI Key:  GHFJGCKGZVPGRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1801189

   7-(3-Methoxyazetidin-1-yl)-3,4-dimethyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]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: 407.40

Molecular Weight (Monoisotopic): 407.1569

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 65.30

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.68

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.73

References

1. Myatt JW, Healy MP, Bravi GS, Billinton A, Johnson CN, Matthews KL, Jandu KS, Meng W, Hersey A, Livermore DG, Douault CB, Witherington J, Bit RA, Rowedder JE, Brown JD, Clayton NM..  (2010)  Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain.,  20  (15): [PMID:20566291] [10.1016/j.bmcl.2010.05.026]

Source

Source(1):

• Scientific Literature