ID: ALA4749721
Chembl Id: CHEMBL4749721
PubChem CID: 135337104
Max Phase: Preclinical
Molecular Formula: C21H19NO3S
Molecular Weight: 365.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)CC1(C(=O)NCc2cc3ccccc3s2)Cc2ccccc2C1
Standard InChI: InChI=1S/C21H19NO3S/c23-19(24)12-21(10-15-6-1-2-7-16(15)11-21)20(25)22-13-17-9-14-5-3-4-8-18(14)26-17/h1-9H,10-13H2,(H,22,25)(H,23,24)
Standard InChI Key: PXYMENZKCLGJNY-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: 365.45 | Molecular Weight (Monoisotopic): 365.1086 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.86 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.75 |
| 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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