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ID: ALA2271417
Max Phase: Preclinical
Molecular Formula: C20H22ClN3O4S
Molecular Weight: 435.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C(NCc1ccc(OCc2cnc(Cl)s2)cc1)=C(\C#N)C(=O)OCCOC
Standard InChI: InChI=1S/C20H22ClN3O4S/c1-3-18(17(10-22)19(25)27-9-8-26-2)23-11-14-4-6-15(7-5-14)28-13-16-12-24-20(21)29-16/h4-7,12,23H,3,8-9,11,13H2,1-2H3/b18-17-
Standard InChI Key: APSRLBYBCCUVSY-ZCXUNETKSA-N
Associated Targets(non-human)
Brassica napus 1186 Activities
Amaranthus retroflexus 1838 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: 435.93 | Molecular Weight (Monoisotopic): 435.1020 | AlogP: 3.84 | #Rotatable Bonds: 11 |
| 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: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: -1.25 |
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):