| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287382
Max Phase: Preclinical
Molecular Formula: C33H38N4O3
Molecular Weight: 538.69
Associated Items:
Representations
Canonical SMILES: CCCc1cc(N)cc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c(OC)c(OC)c1
Standard InChI: InChI=1S/C33H38N4O3/c1-6-9-23-18-26(34)19-29(35)28(23)16-22-15-24(33(40-5)31(17-22)39-4)12-13-32(38)37-30(14-21(2)3)27-11-8-7-10-25(27)20-36-37/h7-8,10-15,17-20,30H,6,9,16,34-35H2,1-5H3/b13-12+
Standard InChI Key: DCSPGXGVKGIGQV-OUKQBFOZSA-N
Associated Targets(non-human)
Dihydrofolate reductase 367 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 538.69 | Molecular Weight (Monoisotopic): 538.2944 | AlogP: 6.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.05 | CX LogP: 6.39 | CX LogD: 6.38 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: 0.23 |
References
| 1. He J, Qiao W, An Q, Yang T, Luo Y.. (2020) Dihydrofolate reductase inhibitors for use as antimicrobial agents., 195 [PMID:32298876] [10.1016/j.ejmech.2020.112268] |
Source
Source(1):