| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070258
Max Phase: Preclinical
Molecular Formula: C18H16BrN3O3
Molecular Weight: 402.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1O
Standard InChI: InChI=1S/C18H16BrN3O3/c1-12(23)17-7-6-16(8-18(17)24)25-11-15-10-22(21-20-15)9-13-2-4-14(19)5-3-13/h2-8,10,24H,9,11H2,1H3
Standard InChI Key: VLEWTMDNHOYVFG-UHFFFAOYSA-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: 402.25 | Molecular Weight (Monoisotopic): 401.0375 | AlogP: 3.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.24 |
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):