| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA133306
Max Phase: Preclinical
Molecular Formula: C23H28O6
Molecular Weight: 400.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(CCCCCC(=O)OCOC(=O)C(C)(C)C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C23H28O6/c1-15-16(21(26)18-12-9-8-11-17(18)20(15)25)10-6-5-7-13-19(24)28-14-29-22(27)23(2,3)4/h8-9,11-12H,5-7,10,13-14H2,1-4H3
Standard InChI Key: AOBNIFUJMJOAQV-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione reductase 335 Activities
Associated Targets(non-human)
Glutathione reductase 26 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 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: 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: 400.47 | Molecular Weight (Monoisotopic): 400.1886 | AlogP: 4.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.74 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: 0.77 |
References
| 1. Davioud-Charvet E, Delarue S, Biot C, Schwöbel B, Boehme CC, Müssigbrodt A, Maes L, Sergheraert C, Grellier P, Schirmer RH, Becker K.. (2001) A prodrug form of a Plasmodium falciparum glutathione reductase inhibitor conjugated with a 4-anilinoquinoline., 44 (24): [PMID:11708927] [10.1021/jm010268g] |
Source
Source(1):