ID: ALA426248
Chembl Id: CHEMBL426248
PubChem CID: 44389775
Max Phase: Preclinical
Molecular Formula: C34H23F3N2
Molecular Weight: 516.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)cc1N1CCCC1
Standard InChI: InChI=1S/C34H23F3N2/c35-34(36,37)26-12-8-21(9-13-26)29-18-25(19-31(30(29)20-38)39-16-1-2-17-39)27-14-10-24-7-6-22-4-3-5-23-11-15-28(27)33(24)32(22)23/h3-15,18-19H,1-2,16-17H2
Standard InChI Key: OAJIVGWNNHHQLZ-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: 516.57 | Molecular Weight (Monoisotopic): 516.1813 | AlogP: 9.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.66 | CX LogP: 8.83 | CX LogD: 8.83 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.22 | 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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