ID: ALA4635621
Chembl Id: CHEMBL4635621
PubChem CID: 156013887
Max Phase: Preclinical
Molecular Formula: C24H26NO4P
Molecular Weight: 423.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C24H26NO4P/c1-19(2)23(25-24(26)28-18-20-12-6-3-7-13-20)30(27,22-16-10-5-11-17-22)29-21-14-8-4-9-15-21/h3-17,19,23H,18H2,1-2H3,(H,25,26)
Standard InChI Key: FFVKAAHBWCXWEV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 423.45 | Molecular Weight (Monoisotopic): 423.1599 | AlogP: 5.58 | #Rotatable Bonds: 8 |
| 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: 13.32 | CX Basic pKa: | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.33 |
| 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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