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ID: ALA1548175
Max Phase: Preclinical
Molecular Formula: C19H16N4O3S
Molecular Weight: 380.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)C1Nc2ccccc2-c2nnc(SC)nc2O1
Standard InChI: InChI=1S/C19H16N4O3S/c1-25-14-10-6-4-8-12(14)16(24)18-20-13-9-5-3-7-11(13)15-17(26-18)21-19(27-2)23-22-15/h3-10,18,20H,1-2H3
Standard InChI Key: SVRHZTFGWDYKCB-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: 380.43 | Molecular Weight (Monoisotopic): 380.0943 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.98 | CX Basic pKa: 0.72 | CX LogP: 3.62 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
