| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283880
Max Phase: Preclinical
Molecular Formula: C27H38O5
Molecular Weight: 442.60
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1CC[C@H]2C(CC)(CC)[C@H](O)CC[C@]2(CC)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
Standard InChI: InChI=1S/C27H38O5/c1-5-16-9-10-21-25(6-2,7-3)22(29)11-12-26(21,8-4)27(16)14-18-20(28)13-17-19(23(18)32-27)15-31-24(17)30/h13,16,21-22,28-29H,5-12,14-15H2,1-4H3/t16-,21+,22-,26+,27-/m1/s1
Standard InChI Key: BXMXFOOOULMEBF-DOLQFUNRSA-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: 442.60 | Molecular Weight (Monoisotopic): 442.2719 | AlogP: 5.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 5.77 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: 2.28 |
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):