ID: ALA1289669
Chembl Id: CHEMBL1289669
PubChem CID: 1500012
Max Phase: Preclinical
Molecular Formula: C14H13ClF3N5OS
Molecular Weight: 391.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nnc(N2CCN(c3cccc(Cl)c3)CC2)s1)C(F)(F)F
Standard InChI: InChI=1S/C14H13ClF3N5OS/c15-9-2-1-3-10(8-9)22-4-6-23(7-5-22)13-21-20-12(25-13)19-11(24)14(16,17)18/h1-3,8H,4-7H2,(H,19,20,24)
Standard InChI Key: LUKZLRGMLUVCRH-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: 391.81 | Molecular Weight (Monoisotopic): 391.0481 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.36 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.16 | CX Basic pKa: 1.20 | CX LogP: 3.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -2.33 |
| 1. Schüttelkopf AW, Gros L, Blair DE, Frearson JA, van Aalten DM, Gilbert IH.. (2010) Acetazolamide-based fungal chitinase inhibitors., 18 (23): [PMID:21044846] [10.1016/j.bmc.2010.09.062] |
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