ID: ALA5268640
Chembl Id: CHEMBL5268640
Max Phase: Preclinical
Molecular Formula: C16H22F3N5O4
Molecular Weight: 291.36
Associated Items:
Canonical SMILES: CCc1cccc(C)c1NC(=O)CNC(=N)NC(=O)NC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C14H21N5O2.C2HF3O2/c1-4-10-7-5-6-9(2)12(10)18-11(20)8-17-13(15)19-14(21)16-3;3-2(4,5)1(6)7/h5-7H,4,8H2,1-3H3,(H,18,20)(H4,15,16,17,19,21);(H,6,7)
Standard InChI Key: AFPLUYNQOOAOTQ-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: 291.36 | Molecular Weight (Monoisotopic): 291.1695 | AlogP: 0.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.11 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.38 | CX Basic pKa: 8.93 | CX LogP: 1.25 | CX LogD: -0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: -1.36 |
| 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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