(S)-4-((3-((4-(((1,4-dioxan-2-yl)methyl)amino)phenyl)carbamoyl)-2-methoxyphenyl)amino)-6-(cyclopropanecarboxamido)-N-(methyl-d3)pyridazine-3-carboxamide

ID: ALA5191508

Chembl Id: CHEMBL5191508

PubChem CID: 165413026

Max Phase: Preclinical

Molecular Formula: C29H33N7O6

Molecular Weight: 575.63

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC

Standard InChI:  InChI=1S/C29H33N7O6/c1-30-29(39)25-23(14-24(35-36-25)34-27(37)17-6-7-17)33-22-5-3-4-21(26(22)40-2)28(38)32-19-10-8-18(9-11-19)31-15-20-16-41-12-13-42-20/h3-5,8-11,14,17,20,31H,6-7,12-13,15-16H2,1-2H3,(H,30,39)(H,32,38)(H2,33,34,35,37)/t20-/m0/s1/i1D3

Standard InChI Key:  ITHVYCKTQCDGNM-ZNCSYKOHSA-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

Calculated Properties

Molecular Weight: 575.63

Molecular Weight (Monoisotopic): 575.2492

AlogP: 3.02

#Rotatable Bonds: 11

Polar Surface Area: 164.83

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 4.07

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.19

References

1. Liu F, Wang B, Liu Y, Shi W, Tang X, Wang X, Hu Z, Zhang Y, Guo Y, Chang X, He X, Xu H, He Y..  (2022)  Novel TYK2 Inhibitors with an N-(Methyl-d ₃)pyridazine-3-carboxamide Skeleton for the Treatment of Autoimmune Diseases.,  13  (11.0): [PMID:36385928] [10.1021/acsmedchemlett.2c00334]

Source

Source(1):

• Scientific Literature