| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2298771
Max Phase: Preclinical
Molecular Formula: C24H24F3N3O
Molecular Weight: 427.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C24H24F3N3O/c1-15(2)17-12-11-16(3)22(13-17)29-30-23(31)20-9-4-5-10-21(20)28-19-8-6-7-18(14-19)24(25,26)27/h4-11,14,17,28H,1,12-13H2,2-3H3,(H,30,31)/b29-22+
Standard InChI Key: WTPQXGGCSJGDAW-QUPMIFSKSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
Mycobacteroides chelonae 540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium xenopi 84 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium intracellulare 1532 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 427.47 | Molecular Weight (Monoisotopic): 427.1871 | AlogP: 6.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.76 | CX Basic pKa: 1.34 | CX LogP: 7.45 | CX LogD: 7.45 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -0.84 |
References
| 1. Bhat MA, Al-Omar MA. (2013) Synthesis, characterization, and in vitro anti-Mycobacterium tuberculosis activity of terpene Schiff bases, 22 (9): [10.1007/s00044-012-0458-3] |
Source
Source(1):