ID: ALA5273136

Max Phase: Preclinical

Molecular Formula: C29H33N7O4

Molecular Weight: 543.63

Representations

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

Standard InChI:  InChI=1S/C29H33N7O4/c1-30-29(39)25-23(17-24(34-35-25)33-27(37)18-9-10-18)32-22-8-6-7-21(26(22)40-2)28(38)31-19-11-13-20(14-12-19)36-15-4-3-5-16-36/h6-8,11-14,17-18H,3-5,9-10,15-16H2,1-2H3,(H,30,39)(H,31,38)(H2,32,33,34,37)/i1D3

Standard InChI Key:  OGXVGSHMFIOASG-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: 543.63

Molecular Weight (Monoisotopic): 543.2594

AlogP: 4.18

#Rotatable Bonds: 9

Polar Surface Area: 137.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 5.14

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.44

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