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ID: ALA1530417
Max Phase: Preclinical
Molecular Formula: C20H24N2O3S
Molecular Weight: 372.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(CNC(=O)CN2CC(C)Sc3ccccc32)c1
Standard InChI: InChI=1S/C20H24N2O3S/c1-14-12-22(17-6-4-5-7-19(17)26-14)13-20(23)21-11-15-10-16(24-2)8-9-18(15)25-3/h4-10,14H,11-13H2,1-3H3,(H,21,23)
Standard InChI Key: HMLSMWZCSRWSHJ-UHFFFAOYSA-N
Associated Targets(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: 372.49 | Molecular Weight (Monoisotopic): 372.1508 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
