Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2229817
Max Phase: Preclinical
Molecular Formula: C11H12N2O
Molecular Weight: 188.23
Molecule Type: Small molecule
Associated Items:
ID: ALA2229817
Max Phase: Preclinical
Molecular Formula: C11H12N2O
Molecular Weight: 188.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCc1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C11H12N2O/c1-8(14)12-7-10-6-9-4-2-3-5-11(9)13-10/h2-6,13H,7H2,1H3,(H,12,14)
Standard InChI Key: CWNRIQZYVBZHMT-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: Small molecule | 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: 188.23 | Molecular Weight (Monoisotopic): 188.0950 | AlogP: 1.80 | #Rotatable Bonds: 2 |
Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.94 |
Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -0.98 |
1. Pedras MS, Sarma-Mamillapalle VK.. (2012) Metabolism and metabolites of dithiocarbamates in the plant pathogenic fungus Leptosphaeria maculans., 60 (32): [PMID:22823278] [10.1021/jf302038a] |
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