2-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)-5-(1H-pyrazol-4-yl)phenol

ID: ALA4283367

Chembl Id: CHEMBL4283367

PubChem CID: 136598218

Max Phase: Preclinical

Molecular Formula: C23H30N6O

Molecular Weight: 406.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1

Standard InChI:  InChI=1S/C23H30N6O/c1-22(2)11-17(12-23(3,4)28-22)29(5)21-9-8-19(26-27-21)18-7-6-15(10-20(18)30)16-13-24-25-14-16/h6-10,13-14,17,28,30H,11-12H2,1-5H3,(H,24,25)

Standard InChI Key:  XSBJQWNBBMWICJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4283367

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.53

Molecular Weight (Monoisotopic): 406.2481

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 89.96

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.19

CX Basic pKa: 10.34

CX LogP: 2.05

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -0.95

References

1. Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA..  (2018)  Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA).,  61  (24): [PMID:30407821] [10.1021/acs.jmedchem.8b01291]

2. Valeur E, Jimonet P..  (2018)  New Modalities, Technologies, and Partnerships in Probe and Lead Generation: Enabling a Mode-of-Action Centric Paradigm.,  61  (20): [PMID:29851477] [10.1021/acs.jmedchem.8b00378]

3. Palacios DS..  (2022)  Drug Hunting at the Nexus of Medicinal Chemistry and Chemical Biology and the Discovery of Novel Therapeutic Modalities.,  65  (20.0): [PMID:36206538] [10.1021/acs.jmedchem.2c01491]

Source

Source(1):

• Scientific Literature