Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4794919
Max Phase: Preclinical
Molecular Formula: C20H18N4O3S
Molecular Weight: 394.46
Molecule Type: Unknown
Associated Items:
ID: ALA4794919
Max Phase: Preclinical
Molecular Formula: C20H18N4O3S
Molecular Weight: 394.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)S(=O)(=O)c1cccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)c1
Standard InChI: InChI=1S/C20H18N4O3S/c1-23(2)28(26,27)17-5-3-4-15(10-17)18-13-24-19(11-22-20(24)12-21-18)14-6-8-16(25)9-7-14/h3-13,25H,1-2H3
Standard InChI Key: ZTLDZQQOXJXQLF-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 394.46 | Molecular Weight (Monoisotopic): 394.1100 | AlogP: 3.02 | #Rotatable Bonds: 4 |
Polar Surface Area: 87.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.80 | CX Basic pKa: 3.19 | CX LogP: 1.89 | CX LogD: 1.89 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.40 |
1. J. Mark F. Gardner, Nuha R. Mansour, Andrew S. Bell, Helena Helmby, Quentin Bickle. (2021) The discovery of a novel series of compounds with single-dose efficacy against juvenile and adult Schistosoma species, [PMID:34280206] [10.1371/journal.pntd.0009490 ] |
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