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ID: ALA2269793
Max Phase: Preclinical
Molecular Formula: C17H18N2O3S
Molecular Weight: 330.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(C(=S)Nc2ccc(N3CCOCC3)cc2)c(O)c1
Standard InChI: InChI=1S/C17H18N2O3S/c20-14-5-6-15(16(21)11-14)17(23)18-12-1-3-13(4-2-12)19-7-9-22-10-8-19/h1-6,11,20-21H,7-10H2,(H,18,23)
Standard InChI Key: VVVCTPNAUARSGH-UHFFFAOYSA-N
Associated Targets(non-human)
Phytophthora cactorum 113 Activities
Fusarium culmorum 260 Activities
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Rhizoctonia solani 2251 Activities
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Botrytis cinerea 4183 Activities
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Alternaria alternata 757 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 330.41 | Molecular Weight (Monoisotopic): 330.1038 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: 1.23 | CX LogP: 3.24 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.06 |
References
| 1. Niewiadomy A, Matysiak J, Fekner Z, Czeczko R. (2006) Synthesis, antifungal activity and SAR of N-substituted and N,N-disubstituted 2,4-dihydroxythiobenzamides, 31 (1): [10.1584/jpestics.31.14] |
Source
Source(1):