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ID: ALA2271420
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O4S
Molecular Weight: 421.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOC(=O)/C(C#N)=C(/C)NCc1ccc(OCc2cnc(Cl)s2)cc1
Standard InChI: InChI=1S/C19H20ClN3O4S/c1-13(17(9-21)18(24)26-8-7-25-2)22-10-14-3-5-15(6-4-14)27-12-16-11-23-19(20)28-16/h3-6,11,22H,7-8,10,12H2,1-2H3/b17-13-
Standard InChI Key: YMUIUOAYHSRVAK-LGMDPLHJSA-N
Associated Targets(non-human)
Amaranthus retroflexus 1838 Activities
Brassica napus 1186 Activities
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Medicago sativa 511 Activities
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Photosystem Q(B) protein 185 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: 421.91 | Molecular Weight (Monoisotopic): 421.0863 | AlogP: 3.45 | #Rotatable Bonds: 10 |
| Polar Surface Area: 93.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.28 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: -1.29 |
References
| 1. Wang T, Bing G, Zhang X, Qin Z, Yu H, Qin X, Dai H, Miao W, Wu S, Fang J.. (2010) Synthesis and herbicidal activities of 2-cyano-3-benzylaminoacrylates containing thiazole moiety., 20 (11): [PMID:20452764] [10.1016/j.bmcl.2010.04.027] |
Source
Source(1):