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TP-030-1
ID: ALA4088216
Max Phase: Preclinical
Molecular Formula: C23H22N4O3
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
ID: ALA4088216
Max Phase: Preclinical
Molecular Formula: C23H22N4O3
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
Standard InChI: InChI=1S/C23H22N4O3/c1-25-18-9-5-6-10-20(18)30-15-19(22(25)28)27-12-11-17-14-26(24-21(17)23(27)29)13-16-7-3-2-4-8-16/h2-10,14,19H,11-13,15H2,1H3/t19-/m0/s1
Standard InChI Key: MAHFVAHPQSLLJF-IBGZPJMESA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | 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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 402.45 | Molecular Weight (Monoisotopic): 402.1692 | AlogP: 2.35 | #Rotatable Bonds: 3 |
Polar Surface Area: 67.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.51 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.76 |
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-030-1, [10.6019/CHEMBL4507327] |
3. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
4. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
5. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
6. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
7. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(4):