ID: ALA5289104

Max Phase: Preclinical

Molecular Formula: C29H27N7O5

Molecular Weight: 553.58

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3cccc(=O)[nH]3)cc2)c1OC

Standard InChI:  InChI=1S/C29H27N7O5/c1-30-29(40)25-22(15-23(35-36-25)34-27(38)17-9-10-17)32-21-7-3-5-19(26(21)41-2)28(39)31-18-13-11-16(12-14-18)20-6-4-8-24(37)33-20/h3-8,11-15,17H,9-10H2,1-2H3,(H,30,40)(H,31,39)(H,33,37)(H2,32,34,35,38)/i1D3

Standard InChI Key:  SOOQJDKXRDLRTB-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: 553.58

Molecular Weight (Monoisotopic): 553.2074

AlogP: 3.54

#Rotatable Bonds: 9

Polar Surface Area: 167.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.69

CX Basic pKa: 3.35

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.17

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