ID: ALA5286565

Max Phase: Preclinical

Molecular Formula: C29H31N7O5

Molecular Weight: 557.61

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C3CCCNC3=O)cc2)c1OC

Standard InChI:  InChI=1S/C29H31N7O5/c1-30-29(40)24-22(15-23(35-36-24)34-26(37)17-8-9-17)33-21-7-3-5-20(25(21)41-2)28(39)32-18-12-10-16(11-13-18)19-6-4-14-31-27(19)38/h3,5,7,10-13,15,17,19H,4,6,8-9,14H2,1-2H3,(H,30,40)(H,31,38)(H,32,39)(H2,33,34,35,37)/i1D3

Standard InChI Key:  VARDNFBNQCTKJB-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: 557.61

Molecular Weight (Monoisotopic): 557.2387

AlogP: 3.18

#Rotatable Bonds: 9

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: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -0.96

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