ID: ALA5282377

Max Phase: Preclinical

Molecular Formula: C28H29N9O4

Molecular Weight: 555.60

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ncn(CC)n3)cc2)c1OC

Standard InChI:  InChI=1S/C28H29N9O4/c1-4-37-15-30-25(36-37)16-10-12-18(13-11-16)31-27(39)19-6-5-7-20(24(19)41-3)32-21-14-22(33-26(38)17-8-9-17)34-35-23(21)28(40)29-2/h5-7,10-15,17H,4,8-9H2,1-3H3,(H,29,40)(H,31,39)(H2,32,33,34,38)/i2D3

Standard InChI Key:  FMBUXEJHVWPRAC-BMSJAHLVSA-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: 555.60

Molecular Weight (Monoisotopic): 555.2343

AlogP: 3.47

#Rotatable Bonds: 10

Polar Surface Area: 165.05

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 3.35

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.56

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