(3S)-3-(2-((1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)methyl)-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one

ID: ALA4097778

Chembl Id: CHEMBL4097778

PubChem CID: 135308922

Max Phase: Preclinical

Molecular Formula: C22H26N4O5S

Molecular Weight: 458.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21

Standard InChI:  InChI=1S/C22H26N4O5S/c1-24-17-4-2-3-5-19(17)31-14-18(21(24)27)26-9-6-16-13-25(23-20(16)22(26)28)12-15-7-10-32(29,30)11-8-15/h2-5,13,15,18H,6-12,14H2,1H3/t18-/m0/s1

Standard InChI Key:  IVVSBEQDCAZLFY-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4097778

   TP-030n

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: 458.54

Molecular Weight (Monoisotopic): 458.1624

AlogP: 1.13

#Rotatable Bonds: 3

Polar Surface Area: 101.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: ┄

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -0.98

References

1. Yoshikawa M, Saitoh M, Katoh T, Seki T, Bigi SV, Shimizu Y, Ishii T, Okai T, Kuno M, Hattori H, Watanabe E, Saikatendu KS, Zou H, Nakakariya M, Tatamiya T, Nakada Y, Yogo T..  (2018)  Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships.,  61  (6): [PMID:29485864] [10.1021/acs.jmedchem.7b01647]

2. SGC Frankfurt.  (2021)  Data for DCP probe TP-030-2,  [10.6019/CHEMBL4507326]

3. SGC Frankfurt.  (2021)  Data for DCP probe TP-030-1,  [10.6019/CHEMBL4507327]

Source

Source(2):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt