| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA178615
Max Phase: Preclinical
Molecular Formula: C33H24N2S
Molecular Weight: 480.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1-c1ccccc1SC2
Standard InChI: InChI=1S/C33H24N2S/c34-19-29-31(35-17-16-22-8-1-2-10-24(22)20-35)18-28(26-14-7-11-23-9-3-4-12-25(23)26)30-21-36-32-15-6-5-13-27(32)33(29)30/h1-15,18H,16-17,20-21H2
Standard InChI Key: GFABHJKPPVIZKC-UHFFFAOYSA-N
Associated Targets(Human)
Neutral alpha-glucosidase AB 90 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: 480.64 | Molecular Weight (Monoisotopic): 480.1660 | AlogP: 8.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.13 | CX LogP: 8.26 | CX LogD: 8.26 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.66 |
References
| 1. Sharon A, Pratap R, Tripathi B, Srivastava AK, Maulik PR, Ram VJ.. (2005) Biaryls and heterobiaryls as alpha-glucosidase and protein tyrosine phosphatase inhibitors., 15 (5): [PMID:15713383] [10.1016/j.bmcl.2005.01.036] |
Source
Source(1):