2-methyl-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]pent-2-enamide
ID: ALA4799692
Chembl Id: CHEMBL4799692
PubChem CID: 72001765
Max Phase: Preclinical
Molecular Formula: C12H19N3O3S
Molecular Weight: 285.37
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CCC=C(C)C(=O)Nc1ccn(CCS(C)(=O)=O)n1
Standard InChI: InChI=1S/C12H19N3O3S/c1-4-5-10(2)12(16)13-11-6-7-15(14-11)8-9-19(3,17)18/h5-7H,4,8-9H2,1-3H3,(H,13,14,16)
Standard InChI Key: HDQXMJDXZKKJOB-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: 285.37 | Molecular Weight (Monoisotopic): 285.1147 | AlogP: 1.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.44 | CX Basic pKa: 1.46 | CX LogP: 0.90 | CX LogD: 0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.52 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):