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SID56324848
ID: ALA2007135
Chembl Id: CHEMBL2007135
PubChem CID: 18293051
Max Phase: Preclinical
Molecular Formula: C15H14N2O3S
Molecular Weight: 302.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(/C=N/NC(=O)C2COc3ccccc3O2)s1
Standard InChI: InChI=1S/C15H14N2O3S/c1-10-6-7-11(21-10)8-16-17-15(18)14-9-19-12-4-2-3-5-13(12)20-14/h2-8,14H,9H2,1H3,(H,17,18)/b16-8+
Standard InChI Key: WNPTTZXLEFVQQH-LZYBPNLTSA-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: 302.36 | Molecular Weight (Monoisotopic): 302.0725 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.34 | CX Basic pKa: 0.57 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
