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ID: ALA3234324
Max Phase: Preclinical
Molecular Formula: C20H20N6
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1cnc(-c2ccccc2)nc1
Standard InChI: InChI=1S/C20H20N6/c1-3-17-16(18(21)26-20(22)25-17)10-9-13(2)15-11-23-19(24-12-15)14-7-5-4-6-8-14/h4-8,11-13H,3H2,1-2H3,(H4,21,22,25,26)
Standard InChI Key: FCYRPFZYGSLEOV-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
MCF10 107 Activities
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Associated Targets(non-human)
Dihydrofolate reductase 308 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida albicans 78123 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: 344.42 | Molecular Weight (Monoisotopic): 344.1749 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.12 | CX LogP: 3.74 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.80 |
References
| 1. G-Dayanandan N, Paulsen JL, Viswanathan K, Keshipeddy S, Lombardo MN, Zhou W, Lamb KM, Sochia AE, Alverson JB, Priestley ND, Wright DL, Anderson AC.. (2014) Propargyl-linked antifolates are dual inhibitors of Candida albicans and Candida glabrata., 57 (6): [PMID:24568657] [10.1021/jm401916j] |
Source
Source(1):