| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276864
Max Phase: Preclinical
Molecular Formula: C21H15Cl2N3O4
Molecular Weight: 444.27
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1OC(=O)C1C(C)=Nc3[nH]n(-c4cc(Cl)ccc4Cl)c(=O)c3C21
Standard InChI: InChI=1S/C21H15Cl2N3O4/c1-9-15-16(11-4-3-5-14(29-2)18(11)30-21(15)28)17-19(24-9)25-26(20(17)27)13-8-10(22)6-7-12(13)23/h3-8,15-16,25H,1-2H3
Standard InChI Key: VDHFFDUVPPXNLZ-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 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: 444.27 | Molecular Weight (Monoisotopic): 443.0440 | AlogP: 4.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.68 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.60 | CX Basic pKa: 3.94 | CX LogP: 3.28 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.31 |
References
| 1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034] |
Source
Source(1):