ID: ALA4468799
Chembl Id: CHEMBL4468799
PubChem CID: 4471448
Max Phase: Preclinical
Molecular Formula: C14H11N3O4S
Molecular Weight: 317.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1
Standard InChI: InChI=1S/C14H11N3O4S/c18-12-7-6-10(17(20)21)8-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h1-8,18H,(H2,15,16,19,22)
Standard InChI Key: HJPFGQQNQIEPHT-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: Unknown | 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: 317.33 | Molecular Weight (Monoisotopic): 317.0470 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.50 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.48 | CX Basic pKa: ┄ | CX LogP: 3.25 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: -1.84 |
| 1. Xiao S, Wei L, Hong Z, Rao L, Ren Y, Wan J, Feng L.. (2019) Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors., 27 (5): [PMID:30711311] [10.1016/j.bmc.2019.01.023] |
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