ID: ALA5280466

Max Phase: Preclinical

Molecular Formula: C28H29N7O5

Molecular Weight: 543.58

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1OC

Standard InChI:  InChI=1S/C28H29N7O5/c1-29-28(39)24-21(15-22(33-34-24)32-26(37)16-8-9-16)31-20-6-3-5-19(25(20)40-2)27(38)30-17-10-12-18(13-11-17)35-14-4-7-23(35)36/h3,5-6,10-13,15-16H,4,7-9,14H2,1-2H3,(H,29,39)(H,30,38)(H2,31,32,33,37)/i1D3

Standard InChI Key:  WEGCSLRPQNBQKH-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: 543.58

Molecular Weight (Monoisotopic): 543.2230

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 154.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 3.35

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.48

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