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ID: ALA1611862
Max Phase: Preclinical
Molecular Formula: C24H19NO5S
Molecular Weight: 433.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C24H19NO5S/c1-16-12-14-18(15-13-16)24(27)30-23-19-10-6-7-11-20(19)31(28,29)25(2)21(23)22(26)17-8-4-3-5-9-17/h3-15H,1-2H3
Standard InChI Key: IBGHHJGJVBAOEO-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 |
|---|
Properties
| Molecular Weight: 433.49 | Molecular Weight (Monoisotopic): 433.0984 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.75 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -0.64 |
References
| 1. PubChem BioAssay data set, |
