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SID24832769
ID: ALA1507250
Chembl Id: CHEMBL1507250
PubChem CID: 3903461
Max Phase: Preclinical
Molecular Formula: C19H18N2O5S
Molecular Weight: 386.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)N(C)C
Standard InChI: InChI=1S/C19H18N2O5S/c1-12-8-9-14(11-17(12)27(24,25)21(2)3)20-18(22)15-10-13-6-4-5-7-16(13)26-19(15)23/h4-11H,1-3H3,(H,20,22)
Standard InChI Key: DHHSTKVDKKUOTI-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: 386.43 | Molecular Weight (Monoisotopic): 386.0936 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.93 | CX Basic pKa: ┄ | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
