ID: ALA4794821

Max Phase: Preclinical

Molecular Formula: C16H18F2N8O

Molecular Weight: 376.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCNC4)nn23)c(C(F)F)n1

Standard InChI:  InChI=1S/C16H18F2N8O/c1-25-8-10(14(24-25)15(17)18)22-16(27)11-7-20-13-3-2-12(23-26(11)13)21-9-4-5-19-6-9/h2-3,7-9,15,19H,4-6H2,1H3,(H,21,23)(H,22,27)/t9-/m1/s1

Standard InChI Key:  JULGTIXGORJOCO-SECBINFHSA-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: 376.37

Molecular Weight (Monoisotopic): 376.1572

AlogP: 1.43

#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: 10.35

CX LogP: 0.29

CX LogD: -2.48

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.91

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