ID: ALA3908616
Chembl Id: CHEMBL3908616
PubChem CID: 58602378
Max Phase: Preclinical
Molecular Formula: C17H18ClNO3
Molecular Weight: 319.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H18ClNO3/c1-17(2,3)22-16(21)19-14-8-9-15(20)13(14)10-11-4-6-12(18)7-5-11/h4-10,14H,1-3H3,(H,19,21)/b13-10+
Standard InChI Key: JSUJBEUWGGTPDC-JLHYYAGUSA-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: 319.79 | Molecular Weight (Monoisotopic): 319.0975 | AlogP: 3.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.44 | CX Basic pKa: ┄ | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.03 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
