ID: ALA4748733
Chembl Id: CHEMBL4748733
PubChem CID: 146564844
Max Phase: Preclinical
Molecular Formula: C22H21NO4
Molecular Weight: 363.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](NC(=O)C1(CC(=O)O)Cc2ccccc2C1)c1cc2ccccc2o1
Standard InChI: InChI=1S/C22H21NO4/c1-14(19-10-15-6-4-5-9-18(15)27-19)23-21(26)22(13-20(24)25)11-16-7-2-3-8-17(16)12-22/h2-10,14H,11-13H2,1H3,(H,23,26)(H,24,25)/t14-/m0/s1
Standard InChI Key: BEFQVBYUSFLDRN-AWEZNQCLSA-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: 363.41 | Molecular Weight (Monoisotopic): 363.1471 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.54 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.19 |
| 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] |
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