2-(4-chloro-2-(trifluoromethoxy)phenyl)-3,4-dimethyl-7-(pyrrolidin-1-yl)-2H-pyrazolo[4,3-d]pyridazine

ID: ALA1801185

Chembl Id: CHEMBL1801185

PubChem CID: 56676643

Max Phase: Preclinical

Molecular Formula: C18H17ClF3N5O

Molecular Weight: 411.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(N2CCCC2)c2nn(-c3ccc(Cl)cc3OC(F)(F)F)c(C)c12

Standard InChI:  InChI=1S/C18H17ClF3N5O/c1-10-15-11(2)27(13-6-5-12(19)9-14(13)28-18(20,21)22)25-16(15)17(24-23-10)26-7-3-4-8-26/h5-6,9H,3-4,7-8H2,1-2H3

Standard InChI Key:  JWUFFURPSKRHTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1801185

   2-[4-Chloro-2-(trifluoromethoxy)phenyl]-3,4-dimethyl-7-pyrrolidin-1-ylpyrazolo[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: 411.82

Molecular Weight (Monoisotopic): 411.1074

AlogP: 4.58

#Rotatable Bonds: 3

Polar Surface Area: 56.07

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.69

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.87

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