ID: ALA5277135
Chembl Id: CHEMBL5277135
Max Phase: Preclinical
Molecular Formula: C12H15F3N6O4
Molecular Weight: 250.26
Associated Items:
Canonical SMILES: CNC(=O)NC(=N)NCC(=O)Nc1ccccn1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C10H14N6O2.C2HF3O2/c1-12-10(18)16-9(11)14-6-8(17)15-7-4-2-3-5-13-7;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,13,15,17)(H4,11,12,14,16,18);(H,6,7)
Standard InChI Key: RJELTCBDXCQLLA-UHFFFAOYSA-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: 250.26 | Molecular Weight (Monoisotopic): 250.1178 | AlogP: -0.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.00 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.25 | CX Basic pKa: 8.96 | CX LogP: -0.85 | CX LogD: -2.36 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.37 | Np Likeness Score: -1.62 |
| 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] |
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