| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070270
Max Phase: Preclinical
Molecular Formula: C26H23N3O4
Molecular Weight: 441.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)cc1
Standard InChI: InChI=1S/C26H23N3O4/c1-32-22-10-7-19(8-11-22)9-14-25(30)24-13-12-23(15-26(24)31)33-18-21-17-29(28-27-21)16-20-5-3-2-4-6-20/h2-15,17,31H,16,18H2,1H3/b14-9+
Standard InChI Key: LJHVHMVJYAPNBM-NTEUORMPSA-N
Associated Targets(non-human)
Mycolicibacterium aurum 354 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: 441.49 | Molecular Weight (Monoisotopic): 441.1689 | AlogP: 4.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -0.77 |
References
| 1. Anand N, Singh P, Sharma A, Tiwari S, Singh V, Singh DK, Srivastava KK, Singh BN, Tripathi RP.. (2012) Synthesis and evaluation of small libraries of triazolylmethoxy chalcones, flavanones and 2-aminopyrimidines as inhibitors of mycobacterial FAS-II and PknG., 20 (17): [PMID:22854194] [10.1016/j.bmc.2012.07.009] |
Source
Source(1):