ID: ALA563935
Chembl Id: CHEMBL563935
PubChem CID: 970016
Max Phase: Preclinical
Molecular Formula: C16H19N3O2S2
Molecular Weight: 349.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1c(C)sc(NC(=S)NCc2ccccn2)c1C(=O)OC
Standard InChI: InChI=1S/C16H19N3O2S2/c1-4-12-10(2)23-14(13(12)15(20)21-3)19-16(22)18-9-11-7-5-6-8-17-11/h5-8H,4,9H2,1-3H3,(H2,18,19,22)
Standard InChI Key: ZZDOENFKIOJDJR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 349.48 | Molecular Weight (Monoisotopic): 349.0919 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.04 | CX Basic pKa: 4.14 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -2.26 |
| 1. Heng S, Gryncel KR, Kantrowitz ER.. (2009) A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase., 17 (11): [PMID:19419876] [10.1016/j.bmc.2009.04.030] |
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