ID: ALA5266772

Max Phase: Preclinical

Molecular Formula: C29H26FN7O5

Molecular Weight: 571.57

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ccc(F)c(=O)[nH]3)cc2)c1OC

Standard InChI:  InChI=1S/C29H26FN7O5/c1-31-29(41)24-22(14-23(36-37-24)35-26(38)16-6-7-16)33-21-5-3-4-18(25(21)42-2)27(39)32-17-10-8-15(9-11-17)20-13-12-19(30)28(40)34-20/h3-5,8-14,16H,6-7H2,1-2H3,(H,31,41)(H,32,39)(H,34,40)(H2,33,35,36,38)/i1D3

Standard InChI Key:  UWMPPZYWDKSHEG-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: 571.57

Molecular Weight (Monoisotopic): 571.1979

AlogP: 3.68

#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: 9.26

CX Basic pKa: 3.35

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.39

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