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ID: ALA2289495
Max Phase: Preclinical
Molecular Formula: C13H16N2OS3
Molecular Weight: 312.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(C)Cc2c(sc3nc(SC)nc(O)c23)CS1
Standard InChI: InChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-18-13)19-11-9(7)10(16)14-12(15-11)17-3/h4-6H2,1-3H3,(H,14,15,16)
Standard InChI Key: AQYOCGSVJFVKPE-UHFFFAOYSA-N
Associated Targets(non-human)
1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic 3 Activities
Lemna minor 73 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: 312.49 | Molecular Weight (Monoisotopic): 312.0425 | AlogP: 4.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.84 | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.47 |
References
| 1. Witschel M, Röhl F, Niggeweg R, Newton T.. (2013) In search of new herbicidal inhibitors of the non-mevalonate pathway., 69 (5): [PMID:23471898] [10.1002/ps.3479] |
Source
Source(1):