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ID: ALA2289494
Max Phase: Preclinical
Molecular Formula: C19H17Cl2FN4
Molecular Weight: 391.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1nc(Nc2ccccc2)nc(Cl)c1-c1c(F)cccc1Cl
Standard InChI: InChI=1S/C19H17Cl2FN4/c1-11(2)23-18-16(15-13(20)9-6-10-14(15)22)17(21)25-19(26-18)24-12-7-4-3-5-8-12/h3-11H,1-2H3,(H2,23,24,25,26)
Standard InChI Key: ABADREUEDXTCHZ-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: 391.28 | Molecular Weight (Monoisotopic): 390.0814 | AlogP: 6.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 3.61 | CX LogP: 6.23 | CX LogD: 6.23 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.38 |
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):