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ID: ALA2269790
Max Phase: Preclinical
Molecular Formula: C17H17NO2S
Molecular Weight: 299.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(C(=S)Nc2cccc3c2CCCC3)c(O)c1
Standard InChI: InChI=1S/C17H17NO2S/c19-12-8-9-14(16(20)10-12)17(21)18-15-7-3-5-11-4-1-2-6-13(11)15/h3,5,7-10,19-20H,1-2,4,6H2,(H,18,21)
Standard InChI Key: ZMVTZCKFGBUJAH-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: 299.40 | Molecular Weight (Monoisotopic): 299.0980 | AlogP: 3.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.46 |
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):