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ID: ALA2271414
Max Phase: Preclinical
Molecular Formula: C21H24ClN3O5S2
Molecular Weight: 498.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)SC
Standard InChI: InChI=1S/C21H24ClN3O5S2/c1-4-28-7-8-29-20(26)16(10-23)19(31-3)24-11-14-5-6-17(18(9-14)27-2)30-13-15-12-25-21(22)32-15/h5-6,9,12,24H,4,7-8,11,13H2,1-3H3/b19-16+
Standard InChI Key: AGIUCDBKIMQYFY-KNTRCKAVSA-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: 498.03 | Molecular Weight (Monoisotopic): 497.0846 | AlogP: 4.15 | #Rotatable Bonds: 13 |
| Polar Surface Area: 102.70 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.28 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: -1.20 |
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):