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ID: ALA522543
Max Phase: Preclinical
Molecular Formula: C17H16Cl3N5
Molecular Weight: 396.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1cc(Cl)cc(Cl)c1Cl)c1ccc2nc(N)nc(N)c2c1
Standard InChI: InChI=1S/C17H16Cl3N5/c1-2-25(8-9-5-10(18)6-13(19)15(9)20)11-3-4-14-12(7-11)16(21)24-17(22)23-14/h3-7H,2,8H2,1H3,(H4,21,22,23,24)
Standard InChI Key: LAQLUYMJSYVNIA-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1239 Activities
Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase 350 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: 396.71 | Molecular Weight (Monoisotopic): 395.0471 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.40 | CX LogP: 5.04 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.37 |
References
| 1. Gangjee A, Adair OO, Pagley M, Queener SF.. (2008) N9-substituted 2,4-diaminoquinazolines: synthesis and biological evaluation of lipophilic inhibitors of pneumocystis carinii and toxoplasma gondii dihydrofolate reductase., 51 (19): [PMID:18771252] [10.1021/jm800694g] |
Source
Source(1):