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ID: ALA55049
Max Phase: Preclinical
Molecular Formula: C17H15F3N6O
Molecular Weight: 376.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C17H15F3N6O/c1-26(11-5-2-9(3-6-11)14(27)17(18,19)20)8-10-4-7-12-13(23-10)15(21)25-16(22)24-12/h2-7H,8H2,1H3,(H4,21,22,24,25)
Standard InChI Key: ZFUKPZOQUMPCIJ-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 68 Activities
Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase; T. gondii vs rat 463 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: 376.34 | Molecular Weight (Monoisotopic): 376.1259 | AlogP: 2.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.02 | 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: 4.17 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.99 |
References
| 1. Gangjee A, Zhu Y, Queener SF, Francom P, Broom AD.. (1996) Nonclassical 2,4-diamino-8-deazafolate analogues as inhibitors of dihydrofolate reductases from rat liver, Pneumocystis carinii, and Toxoplasma gondii., 39 (9): [PMID:8627607] [10.1021/jm950918e] |
Source
Source(1):