ID: ALA5288404
Chembl Id: CHEMBL5288404
Max Phase: Preclinical
Molecular Formula: C14H16F3N5O6
Molecular Weight: 293.28
Associated Items:
Canonical SMILES: CNC(=O)NC(=N)NCC(=O)Nc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C12H15N5O4.C2HF3O2/c1-14-12(21)17-11(13)15-6-9(18)16-8-4-2-3-7(5-8)10(19)20;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,16,18)(H,19,20)(H4,13,14,15,17,21);(H,6,7)
Standard InChI Key: RWGBJIFEYPWQFY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: | 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: 293.28 | Molecular Weight (Monoisotopic): 293.1124 | AlogP: -0.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 143.41 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 8.85 | CX LogP: -2.22 | CX LogD: -2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.34 | Np Likeness Score: -1.19 |
| 1. Zhao Z, Li F, Chen W, Yang Q, Lu H, Zhang J.. (2023) Discovery of aromatic 2-(3-(methylcarbamoyl) guanidino)-N-aylacetamides as highly potent chitinase inhibitors., 80 [PMID:36709570] [10.1016/j.bmc.2023.117172] |
Source(1):
