ID: ALA5284232

Max Phase: Preclinical

Molecular Formula: C27H26N8O4

Molecular Weight: 526.56

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-n3ccnc3)cc2)c1OC

Standard InChI:  InChI=1S/C27H26N8O4/c1-28-27(38)23-21(14-22(33-34-23)32-25(36)16-6-7-16)31-20-5-3-4-19(24(20)39-2)26(37)30-17-8-10-18(11-9-17)35-13-12-29-15-35/h3-5,8-16H,6-7H2,1-2H3,(H,28,38)(H,30,37)(H2,31,32,33,36)/i1D3

Standard InChI Key:  UHSWCNRANFORJC-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: 526.56

Molecular Weight (Monoisotopic): 526.2077

AlogP: 3.37

#Rotatable Bonds: 9

Polar Surface Area: 152.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 6.05

CX LogP: 3.29

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

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