4-(2-Methyl-3-phenylprop-2-enyl)piperazine-1-sulfonamide
ID: ALA4794617
Chembl Id: CHEMBL4794617
PubChem CID: 91941489
Max Phase: Preclinical
Molecular Formula: C14H21N3O2S
Molecular Weight: 295.41
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=Cc1ccccc1)CN1CCN(S(N)(=O)=O)CC1
Standard InChI: InChI=1S/C14H21N3O2S/c1-13(11-14-5-3-2-4-6-14)12-16-7-9-17(10-8-16)20(15,18)19/h2-6,11H,7-10,12H2,1H3,(H2,15,18,19)
Standard InChI Key: ZWUOTBSAKVLWPY-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 |
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Calculated Properties
| Molecular Weight: 295.41 | Molecular Weight (Monoisotopic): 295.1354 | AlogP: 0.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.42 | CX Basic pKa: 6.26 | CX LogP: 0.88 | CX LogD: 0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -1.21 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):