| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4850244
Max Phase: Preclinical
Molecular Formula: C22H23N7O2
Molecular Weight: 417.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Oc2ccc([C@H](C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
Standard InChI: InChI=1S/C22H23N7O2/c1-13(29(2)22-25-12-18-19(23)26-21(24)27-20(18)28-22)14-4-6-16(7-5-14)31-17-10-8-15(30-3)9-11-17/h4-13H,1-3H3,(H4,23,24,25,26,27,28)/t13-/m0/s1
Standard InChI Key: OWHDETKHTAYSHV-ZDUSSCGKSA-N
Associated Targets(non-human)
Schistosoma mansoni 6170 Activities
Schistosoma haematobium 58 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: Unknown | 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: 417.47 | Molecular Weight (Monoisotopic): 417.1913 | AlogP: 3.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.68 |
References
| 1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K.. (2020) Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?, 11 (4.0): [PMID:33479649] [10.1039/D0MD00062K] |
Source
Source(1):