ID: ALA4798725

Max Phase: Preclinical

Molecular Formula: C17H20F2N8O

Molecular Weight: 390.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(NC(=O)c2ncn3ccc(N4CCC[C@@H](N)C4)nc23)c(C(F)F)n1

Standard InChI:  InChI=1S/C17H20F2N8O/c1-25-8-11(13(24-25)15(18)19)22-17(28)14-16-23-12(4-6-27(16)9-21-14)26-5-2-3-10(20)7-26/h4,6,8-10,15H,2-3,5,7,20H2,1H3,(H,22,28)/t10-/m1/s1

Standard InChI Key:  ZZEZSVVLJPMZNN-SNVBAGLBSA-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: 390.40

Molecular Weight (Monoisotopic): 390.1728

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 106.37

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.45

CX Basic pKa: 9.86

CX LogP: 0.38

CX LogD: -1.98

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.78

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