| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA574335
Max Phase: Preclinical
Molecular Formula: C19H24N4O3
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)
Standard InChI Key: LMNOGGWYIMBHHK-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 308 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydrofolate reductase 135 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 |
|---|
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: 356.43 | Molecular Weight (Monoisotopic): 356.1848 | AlogP: 2.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.29 | CX LogP: 2.62 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.17 |
References
| 1. Paulsen JL, Liu J, Bolstad DB, Smith AE, Priestley ND, Wright DL, Anderson AC.. (2009) In vitro biological activity and structural analysis of 2,4-diamino-5-(2'-arylpropargyl)pyrimidine inhibitors of Candida albicans., 17 (14): [PMID:19560363] [10.1016/j.bmc.2009.06.021] |
| 2. Beierlein JM, Karri NG, Anderson AC.. (2010) Targeted mutations of Bacillus anthracis dihydrofolate reductase condense complex structure−activity relationships., 53 (20): [PMID:20882962] [10.1021/jm100727t] |
Source
Source(1):