| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA181136
Max Phase: Preclinical
Molecular Formula: C30H26N2
Molecular Weight: 414.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1CCCC2
Standard InChI: InChI=1S/C30H26N2/c31-19-29-27-14-6-5-13-26(27)28(25-15-7-11-22-9-3-4-12-24(22)25)18-30(29)32-17-16-21-8-1-2-10-23(21)20-32/h1-4,7-12,15,18H,5-6,13-14,16-17,20H2
Standard InChI Key: BBUUANWYAHLYFP-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: 414.55 | Molecular Weight (Monoisotopic): 414.2096 | AlogP: 6.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.39 | CX LogP: 7.79 | CX LogD: 7.79 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.60 |
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):