ID: ALA5281547
Chembl Id: CHEMBL5281547
Max Phase: Preclinical
Molecular Formula: C7H5BrN2OS
Molecular Weight: 245.10
Associated Items:
Canonical SMILES: Nc1nc2c(O)cc(Br)cc2s1
Standard InChI: InChI=1S/C7H5BrN2OS/c8-3-1-4(11)6-5(2-3)12-7(9)10-6/h1-2,11H,(H2,9,10)
Standard InChI Key: BDPNQSDLTBROFQ-UHFFFAOYSA-N
| 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: | 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: 245.10 | Molecular Weight (Monoisotopic): 243.9306 | AlogP: 2.35 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 59.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.02 | CX Basic pKa: 3.74 | CX LogP: 2.43 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.75 | Np Likeness Score: -0.95 |
| 1. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
Source(1):
