ID: ALA5267449

Max Phase: Preclinical

Molecular Formula: C28H31N7O6S

Molecular Weight: 593.67

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1OC

Standard InChI:  InChI=1S/C28H31N7O6S/c1-29-28(38)24-22(16-23(33-34-24)32-26(36)17-8-9-17)31-21-7-5-6-20(25(21)41-2)27(37)30-18-10-12-19(13-11-18)35-14-3-4-15-42(35,39)40/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,29,38)(H,30,37)(H2,31,32,33,36)/i1D3

Standard InChI Key:  CECFFIAOKCZDGO-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: 593.67

Molecular Weight (Monoisotopic): 593.2057

AlogP: 3.12

#Rotatable Bonds: 9

Polar Surface Area: 171.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 3.35

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.70

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