ID: ALA2435801
Chembl Id: CHEMBL2435801
PubChem CID: 73352458
Max Phase: Preclinical
Molecular Formula: C15H13BrN2O2S
Molecular Weight: 365.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NCc2ccc(Br)s2)ccc1-c1cnco1
Standard InChI: InChI=1S/C15H13BrN2O2S/c1-19-13-6-10(18-7-11-3-5-15(16)21-11)2-4-12(13)14-8-17-9-20-14/h2-6,8-9,18H,7H2,1H3
Standard InChI Key: USKNJQIWEIRECN-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 |
|---|
| 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: Small molecule | 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: 365.25 | Molecular Weight (Monoisotopic): 363.9881 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.61 |
| 1. Zhong ZJ, Zhang DJ, Peng ZG, Li YH, Shan GZ, Zuo LM, Wu LT, Li SY, Gao RM, Li ZR.. (2013) Synthesis and antiviral activity of a novel class of (5-oxazolyl)phenyl amines., 69 [PMID:23999140] [10.1016/j.ejmech.2013.07.053] |
Source(1):
