ID: ALA4780218

Max Phase: Preclinical

Molecular Formula: C21H25F3N8O2

Molecular Weight: 478.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cn(C2CCOCC2)nc1C(F)(F)F)c1cnc2ccc(N[C@@H]3CCCNC3)nn12

Standard InChI:  InChI=1S/C21H25F3N8O2/c22-21(23,24)19-15(12-31(30-19)14-5-8-34-9-6-14)28-20(33)16-11-26-18-4-3-17(29-32(16)18)27-13-2-1-7-25-10-13/h3-4,11-14,25H,1-2,5-10H2,(H,27,29)(H,28,33)/t13-/m1/s1

Standard InChI Key:  YNFIIXKQCFXIFN-CYBMUJFWSA-N

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

Properties

Molecular Weight: 478.48

Molecular Weight (Monoisotopic): 478.2053

AlogP: 2.71

#Rotatable Bonds: 5

Polar Surface Area: 110.40

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.99

CX Basic pKa: 9.47

CX LogP: 1.49

CX LogD: -0.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.52

References

1. Chen Y,Bai G,Ning Y,Cai S,Zhang T,Song P,Zhou J,Duan W,Ding J,Xie H,Zhang H.  (2020)  Design and synthesis of Imidazo[1,2-b]pyridazine IRAK4 inhibitors for the treatment of mutant MYD88 L265P diffuse large B-cell lymphoma.,  190  [PMID:32014679] [10.1016/j.ejmech.2020.112092]

Source

Source(1):

• Scientific Literature