| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290092
Max Phase: Preclinical
Molecular Formula: C30H17ClFIN4O2S
Molecular Weight: 678.91
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccc(I)cc2cc1-c1csc(N2N=C(c3ccccc3F)CC2c2cc3ccccc3nc2Cl)n1
Standard InChI: InChI=1S/C30H17ClFIN4O2S/c31-28-21(12-16-5-1-4-8-23(16)34-28)26-14-24(19-6-2-3-7-22(19)32)36-37(26)30-35-25(15-40-30)20-13-17-11-18(33)9-10-27(17)39-29(20)38/h1-13,15,26H,14H2
Standard InChI Key: OOUKJCDJVHDJQS-UHFFFAOYSA-N
Associated Targets(non-human)
Bordetella bronchiseptica 483 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 678.91 | Molecular Weight (Monoisotopic): 677.9790 | AlogP: 8.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.05 | CX LogP: 8.68 | CX LogD: 8.68 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: -1.45 |
References
| 1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767] [10.1016/j.ejmech.2020.112666] |
Source
Source(1):