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ID: ALA2272360
Max Phase: Preclinical
Molecular Formula: C18H16N2OS
Molecular Weight: 308.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)s1
Standard InChI: InChI=1S/C18H16N2OS/c1-12-17(22-13(2)19-12)18(21)20-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,20,21)
Standard InChI Key: OHRLZOGNBHUCBO-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 Activities
Podosphaera xanthii 125 Activities
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Botrytis cinerea 4183 Activities
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Puccinia recondita 281 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: 308.41 | Molecular Weight (Monoisotopic): 308.0983 | AlogP: 4.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.59 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.82 |
References
| 1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y. (2011) Structure-activity relationship of carboxin-related carboxamides as fungicide, 36 (3): [10.1584/jpestics.G10-70] |
Source
Source(1):