| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA48345
Max Phase: Preclinical
Molecular Formula: C15H13N2O8P
Molecular Weight: 380.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CP(=O)(OCC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C15H13N2O8P/c1-26(23,25-14-8-6-13(7-9-14)17(21)22)24-10-15(18)11-2-4-12(5-3-11)16(19)20/h2-9H,10H2,1H3
Standard InChI Key: IILSLWCTSOCEAW-UHFFFAOYSA-N
Associated Targets(Human)
Chymotrypsin C 381 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 380.25 | Molecular Weight (Monoisotopic): 380.0410 | AlogP: 3.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 138.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -0.60 |
References
| 1. Kovach IM, Mckay L. (1992) Reversible modulation of serine protease activity by phosphonate esters, 2 (12): [10.1016/S0960-894X(00)80466-7] |
Source
Source(1):