ID: ALA3920161
Chembl Id: CHEMBL3920161
Cas Number: 657397-07-4
PubChem CID: 45086958
Max Phase: Preclinical
Molecular Formula: C16H17NO2
Molecular Weight: 255.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)/C=C1\C(=O)C=CC1NC(=O)c1ccccc1
Standard InChI: InChI=1S/C16H17NO2/c1-11(2)10-13-14(8-9-15(13)18)17-16(19)12-6-4-3-5-7-12/h3-11,14H,1-2H3,(H,17,19)/b13-10-
Standard InChI Key: MZEXYGQEHJETMM-RAXLEYEMSA-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: 255.32 | Molecular Weight (Monoisotopic): 255.1259 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: 0.61 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
