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ID: ALA1567691
Max Phase: Preclinical
Molecular Formula: C19H18N4O2S
Molecular Weight: 366.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C19H18N4O2S/c1-2-9-23-16(20)11-17(24)22-19(23)26-12-18(25)21-15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10-11H,1,9,12,20H2,(H,21,25)
Standard InChI Key: BFCPZHWEUPKSSX-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: 366.45 | Molecular Weight (Monoisotopic): 366.1150 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
