Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203531
Max Phase: Preclinical
Molecular Formula: C27H28N4O5
Molecular Weight: 488.54
Associated Items:
ID: ALA5203531
Max Phase: Preclinical
Molecular Formula: C27H28N4O5
Molecular Weight: 488.54
Associated Items:
Canonical SMILES: COc1cc(/C=C/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccc(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C27H28N4O5/c1-35-24-17-19(7-9-22(24)32)5-3-6-21(20-8-10-23(33)25(18-20)36-2)26(34)30-13-15-31(16-14-30)27-28-11-4-12-29-27/h3-12,17-18,32-33H,13-16H2,1-2H3/b5-3+,21-6+
Standard InChI Key: QCBXNQKLXGCWFK-QGICWCDBSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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: 488.54 | Molecular Weight (Monoisotopic): 488.2060 | AlogP: 3.35 | #Rotatable Bonds: 7 |
Polar Surface Area: 108.25 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.41 | CX Basic pKa: 3.20 | CX LogP: 3.54 | CX LogD: 3.54 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -0.44 |
1. Fang Y, Tan Q, Zhou H, Gu Q, Xu J.. (2022) Discovery of novel diphenylbutene derivative ferroptosis inhibitors as neuroprotective agents., 231 [PMID:35123296] [10.1016/j.ejmech.2022.114151] |
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