ID: ALA4591840
Chembl Id: CHEMBL4591840
PubChem CID: 155568648
Max Phase: Preclinical
Molecular Formula: C16H12BrN3O
Molecular Weight: 342.20
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)n1nc(-c2ccc(Br)cc2)nc1-c1ccccc1
Standard InChI: InChI=1S/C16H12BrN3O/c1-11(21)20-16(13-5-3-2-4-6-13)18-15(19-20)12-7-9-14(17)10-8-12/h2-10H,1H3
Standard InChI Key: XPZZEBKIULFCJD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.20 | Molecular Weight (Monoisotopic): 341.0164 | AlogP: 4.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.34 |
| 1. Goher SS, Griffett K, Hegazy L, Elagawany M, Arief MMH, Avdagic A, Banerjee S, Burris TP, Elgendy B.. (2019) Development of novel liver X receptor modulators based on a 1,2,4-triazole scaffold., 29 (3): [PMID:30587446] [10.1016/j.bmcl.2018.12.025] |
Source(1):
