ID: ALA4636971
Chembl Id: CHEMBL4636971
PubChem CID: 156012662
Max Phase: Preclinical
Molecular Formula: C21H28NO4P
Molecular Weight: 389.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCP(=O)(Oc1ccccc1)C(NC(=O)OCc1ccccc1)C(C)C
Standard InChI: InChI=1S/C21H28NO4P/c1-4-15-27(24,26-19-13-9-6-10-14-19)20(17(2)3)22-21(23)25-16-18-11-7-5-8-12-18/h5-14,17,20H,4,15-16H2,1-3H3,(H,22,23)
Standard InChI Key: WXGVNMKHNKESNM-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: 389.43 | Molecular Weight (Monoisotopic): 389.1756 | AlogP: 5.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.23 |
| 1. Kahler JP, Lenders S, van de Plassche MAT, Verhelst SHL.. (2020) Facile Synthesis of Aminomethyl Phosphinate Esters as Serine Protease Inhibitors with Primed Site Interaction., 11 (9): [PMID:32944141] [10.1021/acsmedchemlett.0c00284] |
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