ID: ALA4760832
Chembl Id: CHEMBL4760832
PubChem CID: 135336630
Max Phase: Preclinical
Molecular Formula: C19H19NO3
Molecular Weight: 309.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)CC1(C(=O)NCc2ccccc2)Cc2ccccc2C1
Standard InChI: InChI=1S/C19H19NO3/c21-17(22)12-19(10-15-8-4-5-9-16(15)11-19)18(23)20-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,23)(H,21,22)
Standard InChI Key: IGSVPXLWRONORH-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: 309.37 | Molecular Weight (Monoisotopic): 309.1365 | AlogP: 2.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.45 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -0.28 |
| 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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