| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA580762
Max Phase: Preclinical
Molecular Formula: C25H23N3O4
Molecular Weight: 429.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(Nc3ccc(NC(=O)c4ccc(C)cc4)c(O)c3)c2cc1OC
Standard InChI: InChI=1S/C25H23N3O4/c1-15-4-6-16(7-5-15)25(30)28-20-9-8-17(12-22(20)29)27-19-10-11-26-21-14-24(32-3)23(31-2)13-18(19)21/h4-14,29H,1-3H3,(H,26,27)(H,28,30)
Standard InChI Key: XNFGPSRKADXYQW-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
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: 429.48 | Molecular Weight (Monoisotopic): 429.1689 | AlogP: 5.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.92 | CX Basic pKa: 7.83 | CX LogP: 4.27 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.96 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
| 2. Asquith CRM, Fleck N, Torrice CD, Crona DJ, Grundner C, Zuercher WJ.. (2019) Anti-tubercular activity of novel 4-anilinoquinolines and 4-anilinoquinazolines., 29 (18): [PMID:31378571] [10.1016/j.bmcl.2019.07.012] |
Source
Source(2):