ID: ALA4203115
Chembl Id: CHEMBL4203115
PubChem CID: 132051444
Max Phase: Preclinical
Molecular Formula: C18H16N4O2
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cccc(CN(CC(=O)NO)Cc2cccc(C#N)c2)c1
Standard InChI: InChI=1S/C18H16N4O2/c19-9-14-3-1-5-16(7-14)11-22(13-18(23)21-24)12-17-6-2-4-15(8-17)10-20/h1-8,24H,11-13H2,(H,21,23)
Standard InChI Key: OVSDYVNNYABUQT-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 320.35 | Molecular Weight (Monoisotopic): 320.1273 | AlogP: 1.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.76 | CX Basic pKa: 5.84 | CX LogP: 2.02 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.31 |
| 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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