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ID: ALA52953
Max Phase: Preclinical
Molecular Formula: C19H18N6O
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(C)=O)cc1
Standard InChI: InChI=1S/C19H18N6O/c1-3-10-25(15-7-4-13(5-8-15)12(2)26)11-14-6-9-16-17(22-14)18(20)24-19(21)23-16/h1,4-9H,10-11H2,2H3,(H4,20,21,23,24)
Standard InChI Key: SSWYRLKEHKZJPV-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: 346.39 | Molecular Weight (Monoisotopic): 346.1542 | AlogP: 2.03 | #Rotatable Bonds: 5 |
| 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: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | 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):