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ID: ALA2271422
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O4S2
Molecular Weight: 453.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOC(=O)/C(C#N)=C(\NCc1ccc(OCc2cnc(Cl)s2)cc1)SC
Standard InChI: InChI=1S/C19H20ClN3O4S2/c1-25-7-8-26-18(24)16(9-21)17(28-2)22-10-13-3-5-14(6-4-13)27-12-15-11-23-19(20)29-15/h3-6,11,22H,7-8,10,12H2,1-2H3/b17-16+
Standard InChI Key: ACNFXKHWFHSHOV-WUKNDPDISA-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: 453.97 | Molecular Weight (Monoisotopic): 453.0584 | AlogP: 3.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 93.47 | Molecular Species: NEUTRAL | HBA: 9 | 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: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.24 | Np Likeness Score: -1.33 |
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):