| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289489
Max Phase: Preclinical
Molecular Formula: C14H9ClN4O
Molecular Weight: 284.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
Standard InChI: InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2
Standard InChI Key: HOHNWEMSRSQMGQ-UHFFFAOYSA-N
Associated Targets(non-human)
2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic 5 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 284.71 | Molecular Weight (Monoisotopic): 284.0465 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.21 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.00 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | 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):