6-[(5-fluoro-2-pyridyl)amino]-4-[2-methoxy-3-[[4-(2-oxo-1-piperidyl)phenyl]carbamoyl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

ID: ALA5282623

Max Phase: Preclinical

Molecular Formula: C30H29FN8O4

Molecular Weight: 584.61

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1OC

Standard InChI:  InChI=1S/C30H29FN8O4/c1-32-30(42)27-23(16-25(37-38-27)36-24-14-9-18(31)17-33-24)35-22-7-5-6-21(28(22)43-2)29(41)34-19-10-12-20(13-11-19)39-15-4-3-8-26(39)40/h5-7,9-14,16-17H,3-4,8,15H2,1-2H3,(H,32,42)(H,34,41)(H2,33,35,36,37)/i1D3

Standard InChI Key:  VENSHYZWBYLRLX-FIBGUPNXSA-N

Molfile:  

 
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M  ISO  3  31   2  32   2  33   2
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 584.61

Molecular Weight (Monoisotopic): 584.2296

AlogP: 4.64

#Rotatable Bonds: 9

Polar Surface Area: 150.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.60

CX Basic pKa: 3.53

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.48

References

1. Liu F, Wang B, Liu Y, Shi W, Hu Z, Chang X, Tang X, Zhang Y, Xu H, He Y..  (2023)  Design, synthesis and biological evaluation of novel N-(methyl-d₃) pyridazine-3-carboxamide derivatives as TYK2 inhibitors.,  86  [PMID:36907336] [10.1016/j.bmcl.2023.129235]

Source

Source(1):

• Scientific Literature