ID: ALA5278999

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(-n3cccn3)cc2)c1OC

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

Standard InChI Key:  ZKVTWPITXACVMU-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: 3.35

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.85

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