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TP-030n
ID: ALA4097778
Max Phase: Preclinical
Molecular Formula: C22H26N4O5S
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
ID: ALA4097778
Max Phase: Preclinical
Molecular Formula: C22H26N4O5S
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
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
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
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 |
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(2):