ID: ALA4781999

Max Phase: Preclinical

Molecular Formula: C18H21F3N8O

Molecular Weight: 422.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C18H21F3N8O/c1-2-28-10-12(16(27-28)18(19,20)21)25-17(30)13-9-23-15-6-5-14(26-29(13)15)24-11-4-3-7-22-8-11/h5-6,9-11,22H,2-4,7-8H2,1H3,(H,24,26)(H,25,30)/t11-/m1/s1

Standard InChI Key:  HKYRSNMIDFZMKS-LLVKDONJSA-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: 422.42

Molecular Weight (Monoisotopic): 422.1790

AlogP: 2.38

#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: 1.88

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.79

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