ID: ALA5273814

Max Phase: Preclinical

Molecular Formula: C30H30N8O4

Molecular Weight: 566.62

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1OC

Standard InChI:  InChI=1S/C30H30N8O4/c1-31-30(41)27-23(18-25(36-37-27)35-24-10-3-5-16-32-24)34-22-9-7-8-21(28(22)42-2)29(40)33-19-12-14-20(15-13-19)38-17-6-4-11-26(38)39/h3,5,7-10,12-16,18H,4,6,11,17H2,1-2H3,(H,31,41)(H,33,40)(H2,32,34,35,36)/i1D3

Standard InChI Key:  ZSEBNXVXMIVBOQ-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: 566.62

Molecular Weight (Monoisotopic): 566.2390

AlogP: 4.50

#Rotatable Bonds: 9

Polar Surface Area: 150.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: 4.01

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.38

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