ID: ALA4870126
Chembl Id: CHEMBL4870126
PubChem CID: 164624667
Max Phase: Preclinical
Molecular Formula: C24H17BrN2O
Molecular Weight: 429.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Brc1ccccc1-c1cc(CN2c3ccccc3C=Cc3ccccc32)on1
Standard InChI: InChI=1S/C24H17BrN2O/c25-21-10-4-3-9-20(21)22-15-19(28-26-22)16-27-23-11-5-1-7-17(23)13-14-18-8-2-6-12-24(18)27/h1-15H,16H2
Standard InChI Key: DQMFVQKPVJGUDS-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: 429.32 | Molecular Weight (Monoisotopic): 428.0524 | AlogP: 6.93 | #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: 6.81 | CX LogD: 6.81 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -0.89 |
| 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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