ID: ALA4217178
Chembl Id: CHEMBL4217178
PubChem CID: 132051501
Max Phase: Preclinical
Molecular Formula: C18H18N2O6
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)NO
Standard InChI: InChI=1S/C18H18N2O6/c21-18(19-22)9-20(7-12-1-3-14-16(5-12)25-10-23-14)8-13-2-4-15-17(6-13)26-11-24-15/h1-6,22H,7-11H2,(H,19,21)
Standard InChI Key: RMOBNDMRQYSACF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 358.35 | Molecular Weight (Monoisotopic): 358.1165 | AlogP: 1.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.76 | CX Basic pKa: 5.74 | CX LogP: 1.55 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.61 |
| 1. Ramsbeck D, Hamann A, Richter G, Schlenzig D, Geissler S, Nykiel V, Cynis H, Schilling S, Buchholz M.. (2018) Structure-Guided Design, Synthesis, and Characterization of Next-Generation Meprin β Inhibitors., 61 (10): [PMID:29694039] [10.1021/acs.jmedchem.8b00330] |
Source(1):
