| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3906933
Max Phase: Preclinical
Molecular Formula: C13H12ClN5
Molecular Weight: 273.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2cccc(Cl)c2)cc2c(N)nc(N)nc21
Standard InChI: InChI=1S/C13H12ClN5/c1-19-10(7-3-2-4-8(14)5-7)6-9-11(15)17-13(16)18-12(9)19/h2-6H,1H3,(H4,15,16,17,18)
Standard InChI Key: OKCPDTBJQUNNKS-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 1637 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: 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: 273.73 | Molecular Weight (Monoisotopic): 273.0781 | AlogP: 2.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.27 | CX LogP: 2.53 | CX LogD: 1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -1.04 |
References
| 1. Welsch ME, Zhou J, Gao Y, Yan Y, Porter G, Agnihotri G, Li Y, Lu H, Chen Z, Thomas SB.. (2016) Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design., 7 (12): [PMID:27994750] [10.1021/acsmedchemlett.6b00328] |
Source
Source(1):