ID: ALA4795391

Max Phase: Preclinical

Molecular Formula: C17H20F2N8O

Molecular Weight: 390.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(NC(=O)c2cnc3ccc(N[C@H]4CCCNC4)nn23)c(C(F)F)n1

Standard InChI:  InChI=1S/C17H20F2N8O/c1-26-9-11(15(25-26)16(18)19)23-17(28)12-8-21-14-5-4-13(24-27(12)14)22-10-3-2-6-20-7-10/h4-5,8-10,16,20H,2-3,6-7H2,1H3,(H,22,24)(H,23,28)/t10-/m0/s1

Standard InChI Key:  UEBUQGYHDQFQRH-JTQLQIEISA-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: 1.82

#Rotatable Bonds: 5

Polar Surface Area: 101.17

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.47

CX LogP: 0.81

CX LogD: -1.23

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.85

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