| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2041752
Max Phase: Preclinical
Molecular Formula: C20H15N3O3
Molecular Weight: 345.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nnc(-c3cccc(NC(=O)c4ccco4)c3)o2)c1
Standard InChI: InChI=1S/C20H15N3O3/c1-13-5-2-6-14(11-13)19-22-23-20(26-19)15-7-3-8-16(12-15)21-18(24)17-9-4-10-25-17/h2-12H,1H3,(H,21,24)
Standard InChI Key: HVUXYLLWQLSIMW-UHFFFAOYSA-N
Associated Targets(non-human)
SVR 53 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: 345.36 | Molecular Weight (Monoisotopic): 345.1113 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.79 |
References
| 1. Zhong H, Wees MA, Faure TD, Carrillo C, Arbiser J, Bowen JP.. (2011) The impact of ionization States of matrix metalloproteinase inhibitors on docking-based inhibitor design., 2 (6): [PMID:24900330] [10.1021/ml200031m] |
Source
Source(1):