| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA314136
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O2S
Molecular Weight: 388.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)/N=C(\S)Nc1ccc(Cl)cn1
Standard InChI: InChI=1S/C18H17ClN4O2S/c1-25-17(24)15(8-11-9-20-14-5-3-2-4-13(11)14)22-18(26)23-16-7-6-12(19)10-21-16/h2-7,9-10,15,20H,8H2,1H3,(H2,21,22,23,26)
Standard InChI Key: FBRXNRZIRPAUDG-UHFFFAOYSA-N
Associated Targets(non-human)
Glucose-6-phosphatase 38 Activities
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: 388.88 | Molecular Weight (Monoisotopic): 388.0761 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.64 | CX Basic pKa: 2.38 | CX LogP: 4.36 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: -0.90 |
References
| 1. Farhanullah, Sil D, Tripathi BK, Srivastava AK, Ram VJ.. (2004) Synthesis and glucose-6-phosphatase inhibitory activity of (thiouriedo)alkanoic acid esters., 14 (10): [PMID:15109654] [10.1016/j.bmcl.2004.02.079] |
Source
Source(1):