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ID: ALA52698
Max Phase: Preclinical
Molecular Formula: C15H13Cl3N6
Molecular Weight: 383.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)c(Cl)c(Cl)c1
Standard InChI: InChI=1S/C15H13Cl3N6/c1-24(8-4-9(16)12(18)10(17)5-8)6-7-2-3-11-13(21-7)14(19)23-15(20)22-11/h2-5H,6H2,1H3,(H4,19,20,22,23)
Standard InChI Key: FVRDUZOKYWZFLL-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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Dihydrofolate reductase 1239 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: 383.67 | Molecular Weight (Monoisotopic): 382.0267 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.95 | 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: 4.17 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.97 |
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] |
| 2. Gangjee A, Lin X.. (2005) CoMFA and CoMSIA analyses of Pneumocystis carinii dihydrofolate reductase, Toxoplasma gondii dihydrofolate reductase, and rat liver dihydrofolate reductase., 48 (5): [PMID:15743188] [10.1021/jm040153n] |
Source
Source(1):