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ID: ALA2269791
Max Phase: Preclinical
Molecular Formula: C20H15NO3S
Molecular Weight: 349.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)c1ccc(NC(=S)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C20H15NO3S/c22-16-10-11-17(18(23)12-16)20(25)21-15-8-6-14(7-9-15)19(24)13-4-2-1-3-5-13/h1-12,22-23H,(H,21,25)
Standard InChI Key: SUMMIBQQYYTMID-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: 349.41 | Molecular Weight (Monoisotopic): 349.0773 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.02 | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -0.43 |
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):