ID: ALA4855482
Chembl Id: CHEMBL4855482
PubChem CID: 164613512
Max Phase: Preclinical
Molecular Formula: C24H17ClN2O
Molecular Weight: 384.87
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Clc1ccc(-c2cc(CN3c4ccccc4C=Cc4ccccc43)on2)cc1
Standard InChI: InChI=1S/C24H17ClN2O/c25-20-13-11-17(12-14-20)22-15-21(28-26-22)16-27-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)27/h1-15H,16H2
Standard InChI Key: LVYYNCVGZRYOGE-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: 384.87 | Molecular Weight (Monoisotopic): 384.1029 | AlogP: 6.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.65 | CX LogD: 6.65 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.11 |
| 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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