ID: ALA4792936
Chembl Id: CHEMBL4792936
PubChem CID: 126807926
Max Phase: Preclinical
Molecular Formula: C13H17ClN2O2S
Molecular Weight: 300.81
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: NC1CCCN(S(=O)(=O)C=Cc2cccc(Cl)c2)C1
Standard InChI: InChI=1S/C13H17ClN2O2S/c14-12-4-1-3-11(9-12)6-8-19(17,18)16-7-2-5-13(15)10-16/h1,3-4,6,8-9,13H,2,5,7,10,15H2
Standard InChI Key: VYGLRLGLKWZTMZ-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: 300.81 | Molecular Weight (Monoisotopic): 300.0699 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.40 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.39 | CX LogP: 1.52 | CX LogD: -0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -1.30 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):