| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639166
Max Phase: Preclinical
Molecular Formula: C12H13BrN4O3
Molecular Weight: 341.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Oc2cnc(N)nc2N)cc(OC)c1Br
Standard InChI: InChI=1S/C12H13BrN4O3/c1-18-7-3-6(4-8(19-2)10(7)13)20-9-5-16-12(15)17-11(9)14/h3-5H,1-2H3,(H4,14,15,16,17)
Standard InChI Key: XPVFWJVLKFTSBU-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium leprae 477 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 341.17 | Molecular Weight (Monoisotopic): 340.0171 | AlogP: 2.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.76 | CX LogP: 1.62 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -0.30 |
References
| 1. Bera S, Mondal D.. (2019) Insights of synthetic analogues of anti-leprosy agents., 27 (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032] |
Source
Source(1):