ID: ALA4784270

Max Phase: Preclinical

Molecular Formula: C18H22F2N8O

Molecular Weight: 404.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn2ccc(N[C@@H]3CCCNC3)nc2c1C(=O)Nc1cn(C)nc1C(F)F

Standard InChI:  InChI=1S/C18H22F2N8O/c1-10-14(18(29)23-12-9-27(2)26-15(12)16(19)20)17-24-13(5-7-28(17)25-10)22-11-4-3-6-21-8-11/h5,7,9,11,16,21H,3-4,6,8H2,1-2H3,(H,22,24)(H,23,29)/t11-/m1/s1

Standard InChI Key:  OBMRZYWMSWBXGF-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: 404.43

Molecular Weight (Monoisotopic): 404.1885

AlogP: 2.13

#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: 13.36

CX Basic pKa: 9.44

CX LogP: 1.02

CX LogD: -1.00

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.77

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