ID: ALA5285091

Max Phase: Preclinical

Molecular Formula: C30H33N7O5

Molecular Weight: 571.64

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCC3)cc2)c1OC

Standard InChI:  InChI=1S/C30H33N7O5/c1-31-30(41)25-23(16-24(36-37-25)35-28(39)18-10-11-18)34-22-9-5-8-21(26(22)42-2)29(40)33-20-14-12-19(13-15-20)32-27(38)17-6-3-4-7-17/h5,8-9,12-18H,3-4,6-7,10-11H2,1-2H3,(H,31,41)(H,32,38)(H,33,40)(H2,34,35,36,39)/i1D3

Standard InChI Key:  PQYXVPVBGMNEHU-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: 571.64

Molecular Weight (Monoisotopic): 571.2543

AlogP: 4.32

#Rotatable Bonds: 10

Polar Surface Area: 163.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.08

CX Basic pKa: 3.35

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.14

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