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ID: ALA1531910
Max Phase: Preclinical
Molecular Formula: C16H13N5O2S2
Molecular Weight: 371.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(NC(=O)CSc2ncnc3c2oc2ccccc23)s1
Standard InChI: InChI=1S/C16H13N5O2S2/c1-2-12-20-21-16(25-12)19-11(22)7-24-15-14-13(17-8-18-15)9-5-3-4-6-10(9)23-14/h3-6,8H,2,7H2,1H3,(H,19,21,22)
Standard InChI Key: JGGCGFDQYFVOBY-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: 371.45 | Molecular Weight (Monoisotopic): 371.0511 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.89 | CX Basic pKa: 1.02 | CX LogP: 2.72 | CX LogD: 2.16 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -2.33 |
References
| 1. PubChem BioAssay data set, |
