| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA87579
Max Phase: Preclinical
Molecular Formula: C18H18N4O2S
Molecular Weight: 354.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)/N=C(\S)Nc1ccccn1
Standard InChI: InChI=1S/C18H18N4O2S/c1-24-17(23)15(21-18(25)22-16-8-4-5-9-19-16)10-12-11-20-14-7-3-2-6-13(12)14/h2-9,11,15,20H,10H2,1H3,(H2,19,21,22,25)
Standard InChI Key: YDMQQVWBOQYJTA-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: 354.44 | Molecular Weight (Monoisotopic): 354.1150 | AlogP: 3.04 | #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: 6.83 | CX Basic pKa: 4.27 | CX LogP: 3.76 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: -0.64 |
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):