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ID: ALA3234322
Max Phase: Preclinical
Molecular Formula: C21H21N5
Molecular Weight: 343.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1
Standard InChI: InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)
Standard InChI Key: JKSKINFMKRSXHC-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: 343.43 | Molecular Weight (Monoisotopic): 343.1797 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.71 | 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: 7.12 | CX LogP: 4.17 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.76 |
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):