ID: ALA4857981
Chembl Id: CHEMBL4857981
PubChem CID: 164611938
Max Phase: Preclinical
Molecular Formula: C25H17N3O
Molecular Weight: 375.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1cccc(-c2cc(CN3c4ccccc4C=Cc4ccccc43)on2)c1
Standard InChI: InChI=1S/C25H17N3O/c26-16-18-6-5-9-21(14-18)23-15-22(29-27-23)17-28-24-10-3-1-7-19(24)12-13-20-8-2-4-11-25(20)28/h1-15H,17H2
Standard InChI Key: UXSHGCTVFBRHON-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 375.43 | Molecular Weight (Monoisotopic): 375.1372 | AlogP: 6.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.27 |
| 1. Umm-E-Farwa, Ullah S, Khan MA, Zafar H, Atia-Tul-Wahab, Younus M, Choudhary MI, Basha FZ.. (2021) Dibenzazepine-linked isoxazoles: New and potent class of α-glucosidase inhibitors., 40 [PMID:33766763] [10.1016/j.bmcl.2021.127979] |
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