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ID: ALA3234321
Max Phase: Preclinical
Molecular Formula: C22H22N4
Molecular Weight: 342.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C22H22N4/c1-3-20-19(21(23)26-22(24)25-20)14-9-15(2)16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15H,3H2,1-2H3,(H4,23,24,25,26)
Standard InChI Key: FVPBFFSSCFYKLN-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: 342.45 | Molecular Weight (Monoisotopic): 342.1844 | AlogP: 4.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.12 | CX LogP: 5.00 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.47 |
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):