| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA222708
Max Phase: Preclinical
Molecular Formula: C18H15N3O3S
Molecular Weight: 353.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccc(O)cc1O
Standard InChI: InChI=1S/C18H15N3O3S/c22-14-7-5-13(16(23)9-14)10-19-21-17(24)11-25-18-8-6-12-3-1-2-4-15(12)20-18/h1-10,22-23H,11H2,(H,21,24)/b19-10+
Standard InChI Key: ZDCAZGXXWAJJEL-VXLYETTFSA-N
Associated Targets(non-human)
Falcipain 2 (539 Activities)
Cysteine protease falcipain-3 (47 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 |
|---|
Vero (26788 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cysteine protease (30 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania donovani (89745 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: 353.40 | Molecular Weight (Monoisotopic): 353.0834 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.63 | CX Basic pKa: 2.71 | CX LogP: 3.25 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: -1.23 |
References
| 1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M.. (2004) Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database., 47 (26): [PMID:15588096] [10.1021/jm0493717] |
Source
Source(1):