| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184903
Max Phase: Preclinical
Molecular Formula: C20H28N6O5
Molecular Weight: 432.48
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(OCc2cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn2)c1
Standard InChI: InChI=1S/C20H28N6O5/c1-13(2)9-18(20(29)24-30)19(28)21-7-8-26-11-16(23-25-26)12-31-17-6-4-5-15(10-17)22-14(3)27/h4-6,10-11,13,18,30H,7-9,12H2,1-3H3,(H,21,28)(H,22,27)(H,24,29)
Standard InChI Key: YQPCRKIOKLRLRS-UHFFFAOYSA-N
Associated Targets(non-human)
Collagenase ColQ1 54 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 432.48 | Molecular Weight (Monoisotopic): 432.2121 | AlogP: 1.10 | #Rotatable Bonds: 11 |
| Polar Surface Area: 147.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 0.73 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -1.52 |
References
| 1. Alhayek A, Abdelsamie AS, Schönauer E, Camberlein V, Hutterer E, Posselt G, Serwanja J, Blöchl C, Huber CG, Haupenthal J, Brandstetter H, Wessler S, Hirsch AKH.. (2022) Discovery and Characterization of Synthesized and FDA-Approved Inhibitors of Clostridial and Bacillary Collagenases., 65 (19.0): [PMID:36154055] [10.1021/acs.jmedchem.2c00785] |
Source
Source(1):