Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285069
Max Phase: Preclinical
Molecular Formula: C9H10N4O3S2
Molecular Weight: 286.34
Associated Items:
ID: ALA5285069
Max Phase: Preclinical
Molecular Formula: C9H10N4O3S2
Molecular Weight: 286.34
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(-c2nnc(NCCCO)s2)s1
Standard InChI: InChI=1S/C9H10N4O3S2/c14-5-1-4-10-9-12-11-8(18-9)6-2-3-7(17-6)13(15)16/h2-3,14H,1,4-5H2,(H,10,12)
Standard InChI Key: UUYVFPCSNJCQSE-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: | 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: 286.34 | Molecular Weight (Monoisotopic): 286.0194 | AlogP: 1.97 | #Rotatable Bonds: 6 |
Polar Surface Area: 101.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.78 | CX Basic pKa: 0.06 | CX LogP: 1.18 | CX LogD: 1.18 |
Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -2.09 |
1. Kapil S, Singh PK, Silakari O.. (2018) An update on small molecule strategies targeting leishmaniasis., 157 [PMID:30099256] [10.1016/j.ejmech.2018.08.012] |
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