ID: ALA3932613
Chembl Id: CHEMBL3932613
PubChem CID: 58807387
Max Phase: Preclinical
Molecular Formula: C13H11NO3
Molecular Weight: 229.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1C=CC(=O)/C1=C/c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H11NO3/c1-9-2-7-13(15)12(9)8-10-3-5-11(6-4-10)14(16)17/h2-9H,1H3/b12-8+/t9-/m0/s1
Standard InChI Key: UTQLEEZSVXEAIT-KWINOFQJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 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 |
|---|
| Molecular Weight: 229.24 | Molecular Weight (Monoisotopic): 229.0739 | AlogP: 2.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: 0.32 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
