ID: ALA5272028
Chembl Id: CHEMBL5272028
Max Phase: Preclinical
Molecular Formula: C14H15F2N3O5
Molecular Weight: 343.29
Associated Items:
Canonical SMILES: OC[C@H]1OC(n2cc(-c3ccc(F)cc3F)nn2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H15F2N3O5/c15-6-1-2-7(8(16)3-6)9-4-19(18-17-9)14-13(23)12(22)11(21)10(5-20)24-14/h1-4,10-14,20-23H,5H2/t10-,11-,12+,13-,14?/m1/s1
Standard InChI Key: BIIQEZVACDELHS-RQICVUQASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 343.29 | Molecular Weight (Monoisotopic): 343.0980 | AlogP: -0.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.33 | CX Basic pKa: ┄ | CX LogP: -0.08 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.19 |
| 1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S.. (2020) Computational methods-guided design of modulators targeting protein-protein interactions (PPIs)., 207 [PMID:32871340] [10.1016/j.ejmech.2020.112764] |
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