ID: ALA3929859
Chembl Id: CHEMBL3929859
PubChem CID: 58602363
Max Phase: Preclinical
Molecular Formula: C14H21NO3
Molecular Weight: 251.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)/C=C1/C(=O)C=C[C@H]1NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C14H21NO3/c1-9(2)8-10-11(6-7-12(10)16)15-13(17)18-14(3,4)5/h6-9,11H,1-5H3,(H,15,17)/b10-8+/t11-/m1/s1
Standard InChI Key: GMUHWNPCIMABDA-RJCSOLBVSA-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: 251.33 | Molecular Weight (Monoisotopic): 251.1521 | AlogP: 2.60 | #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: 14.00 | CX Basic pKa: ┄ | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: 0.64 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
