ID: ALA181325
Chembl Id: CHEMBL181325
PubChem CID: 44389763
Max Phase: Preclinical
Molecular Formula: C29H24N2S
Molecular Weight: 432.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1CCSC2
Standard InChI: InChI=1S/C29H24N2S/c30-17-27-25-13-15-32-19-28(25)26(24-11-5-9-21-7-3-4-10-23(21)24)16-29(27)31-14-12-20-6-1-2-8-22(20)18-31/h1-11,16H,12-15,18-19H2
Standard InChI Key: BFOPTKBKPLMIKP-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: 432.59 | Molecular Weight (Monoisotopic): 432.1660 | AlogP: 6.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.89 | CX LogP: 7.15 | CX LogD: 7.15 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.75 |
| 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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