| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450631
Max Phase: Preclinical
Molecular Formula: C16H16Cl2N6O2
Molecular Weight: 358.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc(Cn2cc(COC(=O)c3ccc(Cl)cc3)nn2)c(N)n1.Cl
Standard InChI: InChI=1S/C16H15ClN6O2.ClH/c1-10-19-6-12(15(18)20-10)7-23-8-14(21-22-23)9-25-16(24)11-2-4-13(17)5-3-11;/h2-6,8H,7,9H2,1H3,(H2,18,19,20);1H
Standard InChI Key: XLVSHTVQJSGCJE-UHFFFAOYSA-N
Associated Targets(non-human)
Microcystis aeruginosa 27 Activities
Synechocystis sp. PCC 6803 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 358.79 | Molecular Weight (Monoisotopic): 358.0945 | AlogP: 2.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.97 | CX LogP: 2.47 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.61 |
References
| 1. Feng J, He H, Zhou Y, Guo X, Liu H, Cai M, Wang F, Feng L, He H.. (2019) Design, synthesis and biological evaluation of novel inhibitors against cyanobacterial pyruvate dehydrogenase multienzyme complex E1., 27 (12): [PMID:30692021] [10.1016/j.bmc.2019.01.021] |
Source
Source(1):