| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5176487
Max Phase: Preclinical
Molecular Formula: C20H18N2O4
Molecular Weight: 350.37
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccncc1
Standard InChI: InChI=1S/C20H18N2O4/c1-13-18(20(24)26-3)17(11-14-7-9-21-10-8-14)19(23)22(13)15-5-4-6-16(12-15)25-2/h4-12H,1-3H3/b17-11-
Standard InChI Key: NRIFOLRDNURWHQ-BOPFTXTBSA-N
Associated Targets(Human)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
MOLT-4 (49676 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 350.37 | Molecular Weight (Monoisotopic): 350.1267 | AlogP: 2.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.92 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.19 |
References
| 1. Satoh H, Ochi S, Mizuno K, Saga Y, Ujita S, Toyoda M, Nishiyama Y, Tada K, Matsushita Y, Deguchi Y, Suzuki K, Tanaka Y, Ueda H, Inaba T, Hosoi Y, Morita A, Aoki S.. (2022) Design, synthesis and biological evaluation of 2-pyrrolone derivatives as radioprotectors., 67 [PMID:35635928] [10.1016/j.bmc.2022.116764] |
Source
Source(1):