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ID: ALA292427
Max Phase: Preclinical
Molecular Formula: C14H12Cl2N6
Molecular Weight: 335.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2nc(CNc3ccc(Cl)c(Cl)c3)ccc2n1
Standard InChI: InChI=1S/C14H12Cl2N6/c15-9-3-1-7(5-10(9)16)19-6-8-2-4-11-12(20-8)13(17)22-14(18)21-11/h1-5,19H,6H2,(H4,17,18,21,22)
Standard InChI Key: YAMIFIPZNRDIHD-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: 335.20 | Molecular Weight (Monoisotopic): 334.0500 | AlogP: 3.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.18 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.32 |
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):