ID: ALA5268371

Max Phase: Preclinical

Molecular Formula: C29H31N7O5

Molecular Weight: 557.61

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1OC

Standard InChI:  InChI=1S/C29H31N7O5/c1-30-29(40)25-22(16-23(34-35-25)33-27(38)17-9-10-17)32-21-7-5-6-20(26(21)41-2)28(39)31-18-11-13-19(14-12-18)36-15-4-3-8-24(36)37/h5-7,11-14,16-17H,3-4,8-10,15H2,1-2H3,(H,30,40)(H,31,39)(H2,32,33,34,38)/i1D3

Standard InChI Key:  ZIMCMTBZGQGAEI-FIBGUPNXSA-N

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

Properties

Molecular Weight: 557.61

Molecular Weight (Monoisotopic): 557.2387

AlogP: 3.71

#Rotatable Bonds: 9

Polar Surface Area: 154.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 3.35

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -1.45

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