| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA187788
Max Phase: Preclinical
Molecular Formula: C19H19N5O2
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(CCCCc2nnnn2CCC#N)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C19H19N5O2/c1-13-14(19(26)16-9-3-2-8-15(16)18(13)25)7-4-5-10-17-21-22-23-24(17)12-6-11-20/h2-3,8-9H,4-7,10,12H2,1H3
Standard InChI Key: YPNNFMWQOGXFLX-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Glutathione reductase 335 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glutathione reductase 26 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: 349.39 | Molecular Weight (Monoisotopic): 349.1539 | AlogP: 2.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.90 |
References
| 1. Biot C, Bauer H, Schirmer RH, Davioud-Charvet E.. (2004) 5-substituted tetrazoles as bioisosteres of carboxylic acids. Bioisosterism and mechanistic studies on glutathione reductase inhibitors as antimalarials., 47 (24): [PMID:15537352] [10.1021/jm0497545] |
Source
Source(1):