ID: ALA360975
Chembl Id: CHEMBL360975
PubChem CID: 44389863
Max Phase: Preclinical
Molecular Formula: C21H15BrN2O2
Molecular Weight: 407.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Br)cc2)oc1=O
Standard InChI: InChI=1S/C21H15BrN2O2/c22-17-7-5-15(6-8-17)20-11-19(18(12-23)21(25)26-20)24-10-9-14-3-1-2-4-16(14)13-24/h1-8,11H,9-10,13H2
Standard InChI Key: SJMGNCPVBRFDEE-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: Small molecule | 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: 407.27 | Molecular Weight (Monoisotopic): 406.0317 | AlogP: 4.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.69 |
| 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] |
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