| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA362813
Max Phase: Preclinical
Molecular Formula: C27H25ClN2
Molecular Weight: 412.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Cl)cc2)c2c1CCCCC2
Standard InChI: InChI=1S/C27H25ClN2/c28-22-12-10-20(11-13-22)25-16-27(26(17-29)24-9-3-1-2-8-23(24)25)30-15-14-19-6-4-5-7-21(19)18-30/h4-7,10-13,16H,1-3,8-9,14-15,18H2
Standard InChI Key: ZFXRWFXHBANMGZ-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: 412.96 | Molecular Weight (Monoisotopic): 412.1706 | AlogP: 6.71 | #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: 1.42 | CX LogP: 7.85 | CX LogD: 7.85 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.88 |
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):