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SID57261905
ID: ALA1473963
Chembl Id: CHEMBL1473963
PubChem CID: 2429747
Max Phase: Preclinical
Molecular Formula: C13H16N2O2S
Molecular Weight: 264.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NC(=S)Nc1ccc(O)cc1)C1CCCC1
Standard InChI: InChI=1S/C13H16N2O2S/c16-11-7-5-10(6-8-11)14-13(18)15-12(17)9-3-1-2-4-9/h5-9,16H,1-4H2,(H2,14,15,17,18)
Standard InChI Key: LMARPOYWGXFMNZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
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: 264.35 | Molecular Weight (Monoisotopic): 264.0932 | AlogP: 2.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.08 | CX Basic pKa: ┄ | CX LogP: 3.12 | CX LogD: 3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.57 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
