ID: ALA4793398

Max Phase: Preclinical

Molecular Formula: C17H20F2N8O

Molecular Weight: 390.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(NC(=O)c2cnc3ccc(N4CCC[C@@H](N)C4)nn23)c(C(F)F)n1

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

Standard InChI Key:  ARFKFRFQBCEOIQ-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:

CX Basic pKa: 9.86

CX LogP: 1.01

CX LogD: -1.35

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -2.11

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