ID: ALA4204835
Chembl Id: CHEMBL4204835
PubChem CID: 132022674
Max Phase: Preclinical
Molecular Formula: C18H18N2O6
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN(Cc1ccc(C(=O)O)cc1)Cc1cccc(C(=O)O)c1)NO
Standard InChI: InChI=1S/C18H18N2O6/c21-16(19-26)11-20(9-12-4-6-14(7-5-12)17(22)23)10-13-2-1-3-15(8-13)18(24)25/h1-8,26H,9-11H2,(H,19,21)(H,22,23)(H,24,25)
Standard InChI Key: VMDXWLJOXCFPLO-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: 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: 1.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 127.17 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.36 | CX Basic pKa: 6.44 | CX LogP: -0.91 | CX LogD: -4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.89 |
| 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] |
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