2-Methyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]pent-2-en-1-one
ID: ALA4799080
Chembl Id: CHEMBL4799080
PubChem CID: 72156067
Max Phase: Preclinical
Molecular Formula: C15H20N2O2S
Molecular Weight: 292.40
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CCC=C(C)C(=O)N1CCN(C(=O)c2cccs2)CC1
Standard InChI: InChI=1S/C15H20N2O2S/c1-3-5-12(2)14(18)16-7-9-17(10-8-16)15(19)13-6-4-11-20-13/h4-6,11H,3,7-10H2,1-2H3
Standard InChI Key: ACMCJSWVMIUKRY-UHFFFAOYSA-N
Alternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 292.40 | Molecular Weight (Monoisotopic): 292.1245 | AlogP: 2.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.44 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):