ID: ALA4751618
Chembl Id: CHEMBL4751618
PubChem CID: 47067323
Max Phase: Preclinical
Molecular Formula: C11H10BrN3O2
Molecular Weight: 296.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(Br)ccc1C(=O)NC1=NC(=O)CN1
Standard InChI: InChI=1S/C11H10BrN3O2/c1-6-4-7(12)2-3-8(6)10(17)15-11-13-5-9(16)14-11/h2-4H,5H2,1H3,(H2,13,14,15,16,17)
Standard InChI Key: YRFNAZUPWXJAAT-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: 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: 296.12 | Molecular Weight (Monoisotopic): 294.9956 | AlogP: 0.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: 1.76 | CX LogP: 1.35 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.12 |
| 1. Leiris S,Davies DT,Sprynski N,Castandet J,Beyria L,Bodnarchuk MS,Sutton JM,Mullins TMG,Jones MW,Forrest AK,Pallin TD,Karunakar P,Martha SK,Parusharamulu B,Ramula R,Kotha V,Pottabathini N,Pothukanuri S,Lemonnier M,Everett M. (2021) Virtual Screening Approach to Identifying a Novel and Tractable Series of Pseudomonas aeruginosa Elastase Inhibitors., 12 (2.0): [PMID:33603968] [10.1021/acsmedchemlett.0c00554] |
Source(1):
